By extending the concept of diffusion to the potential energy landscapes(PELs), we introduce the meansquared energy difference(MSED) as a novel quantity to investigate the intrinsic properties of supercooled liquids. ...By extending the concept of diffusion to the potential energy landscapes(PELs), we introduce the meansquared energy difference(MSED) as a novel quantity to investigate the intrinsic properties of supercooled liquids. MSED can provide a clear description of the “energy relaxation” process on a PEL. Through MSED analysis, we have obtained a characteristic time similar to that derived from structure analysis, namely τ_(α)^(*).Further, we establish a connection between MSED and the feature of PELs, providing a concise and quantitative description of PELs. The relaxation behavior of energy has been found to follow a stretched exponential form.As the temperature decreases, the roughness of the accessible PEL changes significantly around a characteristic temperature T_(x), which is 20% higher than the glass transition temperature T_(g) and is comparable to the critical temperature of the mode-coupling theory. More importantly, one of the PEL parameters is closely related to the Adam–Gibbs configurational entropy. The present research, which directly links the PEL to the relaxation process, provides avenues for further research of glasses.展开更多
Equations(2)and(6)and the corresponding discussion in the paper[Chin.Phys.Lett.42,056301(2025)]have been corrected.These modiffcations do not affect the results derived in the paper.
We conduct optical-tweezers experiments to investigate the average potential energies of passive plates harmonically trapped in bacterial suspensions.Our results show that the mean potential energies along both the ma...We conduct optical-tweezers experiments to investigate the average potential energies of passive plates harmonically trapped in bacterial suspensions.Our results show that the mean potential energies along both the major and minor axes increase with bacterial concentration but decrease with trap stiffness.Notably,the average potential energy along the major axis consistently exceeds that along the minor axis.This discrepancy from equilibrium systems is primarily attributed to the distinct bacterial flow fields and direct bacterium–plate collisions near the major and minor axes,as evidenced by the higher orientational order around the plate along the major compared to the minor axis,despite identical bacterial densities in these regions.Our findings highlight the critical role of hydrodynamic interactions in determining the potential energy of passive objects immersed in an active bath.展开更多
We constructed a new set of diabatic poten-tial energy surfaces(PESs)for the two low-est states involved in Li+Li_(2)reaction by us-ing the fundamental-invariant neural net-work method.The Li_(3)system exhibits a coni...We constructed a new set of diabatic poten-tial energy surfaces(PESs)for the two low-est states involved in Li+Li_(2)reaction by us-ing the fundamental-invariant neural net-work method.The Li_(3)system exhibits a coni-cal intersection(CI)at the geometric D_(3)h symmetries with the energy of the CI point significantly lower than the ground-state en-ab initio ergy of the diatomic molecule.The diabaitc PESs accurately reproduce adiabatic en-ergies,derivative coupling,and energy gradient information,thereby providing a high-fideli-ty description of the CI between the two lowest electronic states.Quantum dynamical calcu-lations have revealed significant non-adiabatic effects in the Li+Li_(2)reaction.展开更多
A new two-state diabatic potential energy matrix(DPEM)for H3 has been constructed,based on the fun-damental invariant neural network(FI-NN)diabatization method pro-posed in our previous work[Phys.Chem.Chem.Phys.21,150...A new two-state diabatic potential energy matrix(DPEM)for H3 has been constructed,based on the fun-damental invariant neural network(FI-NN)diabatization method pro-posed in our previous work[Phys.Chem.Chem.Phys.21,15040(2019)].In that initial effort,a two-state DPEM was constructed only with a 10 eV energy threshold.The current work aims to expand the en-ergy range and improve the accura-cy of DPEM.This is achieved by the utilization of full configuration inter-action(FCI)with aug-cc-pVnZ ba-sis sets and complete basis set(CBS)extrapolation.The original dataset is augmented with additional points with higher adiabatic energies,which give rise to a total of 10985 data points.The DPEM constructed in this work now enables accurate representation of adiabatic energies up to 18 eV.Quantum dynamic calculations based on this DPEM are nearly identical to those obtained from benchmark surfaces,which makes it the most accurate DPEM for the H3 system to date,therefore facilitating detailed exploration of reaction mechanisms at higher collision energies.展开更多
The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311＋ G（2d,2p） method. The potential energy surfaces （PES） along the O-N and O-O bonds have been scanned at CCSD（T）/aug-cc-pVDZ le...The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311＋ G（2d,2p） method. The potential energy surfaces （PES） along the O-N and O-O bonds have been scanned at CCSD（T）/aug-cc-pVDZ level, respectively. The calculated results show that on the O-N PES, the O3-N4 bond length of the loose transition state is 2.82A^° and the corresponding energy barrier is 25.6 kcal/mol, while on the O-O PES, the loose transition state with of O2-O3 bond length of 2.35A^° has the energy barrier of 37.4 kcal/mol. Thus the primary reaction path for peroxynitric acid is the dissociation into HO2 and NO2.展开更多
The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All o...The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.展开更多
High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scala...High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.展开更多
A global three dimensional potential energy surface for the F＋H2→HF＋H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configur...A global three dimensional potential energy surface for the F＋H2→HF＋H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.展开更多
The first three-dimensional interaction potential energy surface （PES） of the Ar2-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitatio...The first three-dimensional interaction potential energy surface （PES） of the Ar2-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations CCSD（T）. The aug-cc-pVQZ basis sets are employed for all atoms, including an additional （3s3p2d2flg） set of midpoint bond functions. The calculated single point energies are fitted to an analytic two-dimensional potential model at each of seven fixed rAr~ values. The seven model potentials are then used to construct the three- dimensional PES by interpolating along （r-re） using a sixth-order polynomial. The PES is used in the following rovibrational energy levels calculations. The comparisons of theoretical transition frequencies and spectroscopic constants with the experimental results are given.展开更多
The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and t...The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and the anionic stability of the hydrotalcites was investigated. The charge density of the layer and the distance between the adjacent anions varied with the molar ratio of Al^3＋/（Mg^2＋ ＋ Al^3＋）. Anionic potential energy depended on the charge and size of the anions. Calculation results remained consistent with thermal stability and the ion exchange ability reported. This model is able to predict anionic stability of the hydrotalcites.展开更多
A potential energy framework for assessment of grid vulnerability was presented.In the framework,the branch potential energy function model was constructed.Two indexes,current vulnerability and forecasting vulnerabili...A potential energy framework for assessment of grid vulnerability was presented.In the framework,the branch potential energy function model was constructed.Two indexes,current vulnerability and forecasting vulnerability,were calculated.The current vulnerability was used to identify the current vulnerable area through calculating the distance between the current transmitted power and initial transmitted power;and the forecast vulnerability under variation of power injection was used to predict the vulnerable area of next step and verify the current vulnerable area.Numerical simulation was performed under variant operating conditions with IEEE-30 bus system,which shows that almost area of 90% overlaps between current vulnerable area and forecasting vulnerable area,the overlapped area is termed as inherent vulnerable area of grid.When considering N-1 contingency,the assessment results of this method proposed agree with those of optimal power flow.When considering N-2 contingency,optimal power flow fails to obtain correct results,while the method based on energy framework gives reliable results.展开更多
The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the ...The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.展开更多
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, har...In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.展开更多
We present a new algorithm for nesting problems.Many equally spaced points are set on a sheet,and a piece is moved to one of the points and rotated by an angle.Both the point and the rotation angle constitute the pack...We present a new algorithm for nesting problems.Many equally spaced points are set on a sheet,and a piece is moved to one of the points and rotated by an angle.Both the point and the rotation angle constitute the packing attitude of the piece.We propose a new algorithm named HAPE(Heuristic Algorithm based on the principle of minimum total Potential Energy) to find the optimal packing attitude at which the piece has the lowest center of gravity.In addition,a new technique for polygon overlap testing is proposed which avoids the time-consuming calculation of no-fit-polygon(NFP).The detailed implementation of HAPE is presented and two computational experiments are described.The first experiment is based on a real industrial problem and the second on 11 published benchmark problems.Using a hill-climbing(HC) search method,the proposed algorithm performs well in comparison with other published solutions.展开更多
The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-ada...The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.展开更多
The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR s...The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.展开更多
This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical by the highly accurate valence intern...This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets （aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom）. The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants （Be, αe and ωeχe） of these states. For the X2∑＋ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2H state, the present values of De, Be,αe, ωeχe, Re and We are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2E＋ state, the present values of De, Be, αe, ωeχe, Re and We are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero （J = 0） are studied by solving the radial nuclear Schr6dinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results.展开更多
The low-lying potential energy curves of the SeO molecule are computed by means of an ab initio multireference configuration interaction technique, taking into account relativistic （scalar plus spin~）rbit coupling）...The low-lying potential energy curves of the SeO molecule are computed by means of an ab initio multireference configuration interaction technique, taking into account relativistic （scalar plus spin~）rbit coupling） effects. The spectroscopic constants of Ω states for X3∑-, a1△, b2∑＋, A3П , A′3△, and A″ 3∑＋ states are obtained, and they are in good accordance with available experimental values. The Franck-Condon factors and transition dipole moments to the ground state are computed, and the natural radiative lifetimes of low-lying Ω states are theoretically obtained. Comparisons of the natural lifetimes of Ω states with previous experimental results and those of isovalent TeO molecule are made.展开更多
In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（...In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.展开更多
基金supported by the National Key Research and Development Program of China (Grant No. 2022YFA1404603)by the National Natural Science Foundation of China (Grant Nos. 12274127 and 12188101)。
文摘By extending the concept of diffusion to the potential energy landscapes(PELs), we introduce the meansquared energy difference(MSED) as a novel quantity to investigate the intrinsic properties of supercooled liquids. MSED can provide a clear description of the “energy relaxation” process on a PEL. Through MSED analysis, we have obtained a characteristic time similar to that derived from structure analysis, namely τ_(α)^(*).Further, we establish a connection between MSED and the feature of PELs, providing a concise and quantitative description of PELs. The relaxation behavior of energy has been found to follow a stretched exponential form.As the temperature decreases, the roughness of the accessible PEL changes significantly around a characteristic temperature T_(x), which is 20% higher than the glass transition temperature T_(g) and is comparable to the critical temperature of the mode-coupling theory. More importantly, one of the PEL parameters is closely related to the Adam–Gibbs configurational entropy. The present research, which directly links the PEL to the relaxation process, provides avenues for further research of glasses.
文摘Equations(2)and(6)and the corresponding discussion in the paper[Chin.Phys.Lett.42,056301(2025)]have been corrected.These modiffcations do not affect the results derived in the paper.
基金supports of the National Natural Science Foundation of China(Grant Nos.12304245,12374205,12475031,and 12364029)the Science Foundation of China University of Petroleum,Beijing(Grant Nos.2462023YJRC031 and 2462024BJRC010)+4 种基金the National Key Laboratory of Petroleum Resources and Engineering(Grant No.PRE/DX-2407)the Natural Science Foundation of Shandong Province(Grant No.ZR2024YQ017)the Young Elite Scientist Sponsorship Program by BAST(Grant No.BYESS2023300)the Beijing Institute of Technology Research Fund Program for Young ScholarsThis work was also supported by Beijing National Laboratory for Condensed Matter Physics(Grant Nos.2023BNLCMPKF014 and 2024BNLCMPKF009).
文摘We conduct optical-tweezers experiments to investigate the average potential energies of passive plates harmonically trapped in bacterial suspensions.Our results show that the mean potential energies along both the major and minor axes increase with bacterial concentration but decrease with trap stiffness.Notably,the average potential energy along the major axis consistently exceeds that along the minor axis.This discrepancy from equilibrium systems is primarily attributed to the distinct bacterial flow fields and direct bacterium–plate collisions near the major and minor axes,as evidenced by the higher orientational order around the plate along the major compared to the minor axis,despite identical bacterial densities in these regions.Our findings highlight the critical role of hydrodynamic interactions in determining the potential energy of passive objects immersed in an active bath.
基金supported by the National Natural Science Foundation of China(Nos.22103084 and 22233003 to Jiayu Huang,and No.22288201 to Dong H.Zhang)the Innovation Program for Quantum Science and Technology(No.2021ZD0303305)to Dong H.Zhangthe Dalian Innovation Support Program(No.2021RD05)to Dong H.Zhang.
文摘We constructed a new set of diabatic poten-tial energy surfaces(PESs)for the two low-est states involved in Li+Li_(2)reaction by us-ing the fundamental-invariant neural net-work method.The Li_(3)system exhibits a coni-cal intersection(CI)at the geometric D_(3)h symmetries with the energy of the CI point significantly lower than the ground-state en-ab initio ergy of the diatomic molecule.The diabaitc PESs accurately reproduce adiabatic en-ergies,derivative coupling,and energy gradient information,thereby providing a high-fideli-ty description of the CI between the two lowest electronic states.Quantum dynamical calcu-lations have revealed significant non-adiabatic effects in the Li+Li_(2)reaction.
基金supported by the National Natural Science Foundation of China(No.22288201)the Inno-vation Program for Quantum Science and Technology(No.2021ZD0303305)the Dalian Innovation Sup-port Program(No.2021RD05).
文摘A new two-state diabatic potential energy matrix(DPEM)for H3 has been constructed,based on the fun-damental invariant neural network(FI-NN)diabatization method pro-posed in our previous work[Phys.Chem.Chem.Phys.21,15040(2019)].In that initial effort,a two-state DPEM was constructed only with a 10 eV energy threshold.The current work aims to expand the en-ergy range and improve the accura-cy of DPEM.This is achieved by the utilization of full configuration inter-action(FCI)with aug-cc-pVnZ ba-sis sets and complete basis set(CBS)extrapolation.The original dataset is augmented with additional points with higher adiabatic energies,which give rise to a total of 10985 data points.The DPEM constructed in this work now enables accurate representation of adiabatic energies up to 18 eV.Quantum dynamic calculations based on this DPEM are nearly identical to those obtained from benchmark surfaces,which makes it the most accurate DPEM for the H3 system to date,therefore facilitating detailed exploration of reaction mechanisms at higher collision energies.
基金This work was supported by the National Natural Science Foundation of China （No.21103003）.
文摘The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311＋ G（2d,2p） method. The potential energy surfaces （PES） along the O-N and O-O bonds have been scanned at CCSD（T）/aug-cc-pVDZ level, respectively. The calculated results show that on the O-N PES, the O3-N4 bond length of the loose transition state is 2.82A^° and the corresponding energy barrier is 25.6 kcal/mol, while on the O-O PES, the loose transition state with of O2-O3 bond length of 2.35A^° has the energy barrier of 37.4 kcal/mol. Thus the primary reaction path for peroxynitric acid is the dissociation into HO2 and NO2.
文摘The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.
基金Project supported by the National Natural Science Foundation of China(Grand Nos.11147158,91221301,and 11264020)
文摘High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.
基金This work was supported by the National Natural Science Foundation of China （No.20328304 and 20533060）.
文摘A global three dimensional potential energy surface for the F＋H2→HF＋H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.
文摘The first three-dimensional interaction potential energy surface （PES） of the Ar2-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations CCSD（T）. The aug-cc-pVQZ basis sets are employed for all atoms, including an additional （3s3p2d2flg） set of midpoint bond functions. The calculated single point energies are fitted to an analytic two-dimensional potential model at each of seven fixed rAr~ values. The seven model potentials are then used to construct the three- dimensional PES by interpolating along （r-re） using a sixth-order polynomial. The PES is used in the following rovibrational energy levels calculations. The comparisons of theoretical transition frequencies and spectroscopic constants with the experimental results are given.
文摘The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and the anionic stability of the hydrotalcites was investigated. The charge density of the layer and the distance between the adjacent anions varied with the molar ratio of Al^3＋/（Mg^2＋ ＋ Al^3＋）. Anionic potential energy depended on the charge and size of the anions. Calculation results remained consistent with thermal stability and the ion exchange ability reported. This model is able to predict anionic stability of the hydrotalcites.
基金Project(51007006) supported by the National Natural Science Foundation of ChinaProject(20090185120023) supported by the Ph.D Programs Foundation for New Teacher of Ministry of Education of China
文摘A potential energy framework for assessment of grid vulnerability was presented.In the framework,the branch potential energy function model was constructed.Two indexes,current vulnerability and forecasting vulnerability,were calculated.The current vulnerability was used to identify the current vulnerable area through calculating the distance between the current transmitted power and initial transmitted power;and the forecast vulnerability under variation of power injection was used to predict the vulnerable area of next step and verify the current vulnerable area.Numerical simulation was performed under variant operating conditions with IEEE-30 bus system,which shows that almost area of 90% overlaps between current vulnerable area and forecasting vulnerable area,the overlapped area is termed as inherent vulnerable area of grid.When considering N-1 contingency,the assessment results of this method proposed agree with those of optimal power flow.When considering N-2 contingency,optimal power flow fails to obtain correct results,while the method based on energy framework gives reliable results.
文摘The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.
文摘In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
文摘We present a new algorithm for nesting problems.Many equally spaced points are set on a sheet,and a piece is moved to one of the points and rotated by an angle.Both the point and the rotation angle constitute the packing attitude of the piece.We propose a new algorithm named HAPE(Heuristic Algorithm based on the principle of minimum total Potential Energy) to find the optimal packing attitude at which the piece has the lowest center of gravity.In addition,a new technique for polygon overlap testing is proposed which avoids the time-consuming calculation of no-fit-polygon(NFP).The detailed implementation of HAPE is presented and two computational experiments are described.The first experiment is based on a real industrial problem and the second on 11 published benchmark problems.Using a hill-climbing(HC) search method,the proposed algorithm performs well in comparison with other published solutions.
基金Project supported by the National Natural Science Foundation of China （Grant No 10174019）, Henan Innovation for University Prominent Research Talents （2006KYCX002） and the Natural Science Foundation of Henan Province, China （Grant No 2006140008）.Acknowledgment The authors would like to heartily thank Professor Zhu Z H, of Sichuan University, for his helpful discussion about the reasonable dissociation limits at the planning stages of these calculations.
文摘The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11147158 and 11264020the Jiangxi Province Natural Science Foundation under Grant No 2010GQW0031the Jiangxi Province Scientific Research Program of the Education Bureau under Grant No GJJ12483
文摘The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.
基金supported by the National Natural Science Foundation of China (Grant No. 10874064)the Program for Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No. 2008HASTIT008)
文摘This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets （aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom）. The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants （Be, αe and ωeχe） of these states. For the X2∑＋ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2H state, the present values of De, Be,αe, ωeχe, Re and We are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2E＋ state, the present values of De, Be, αe, ωeχe, Re and We are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero （J = 0） are studied by solving the radial nuclear Schr6dinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results.
基金Project supported by the National Magnetic Confinement Fusion Science Program of China(Grant No.2010GB104003)the Fundamental Research Funds for the Central Universities,China(Grant Nos.200903369 and 201103255)+1 种基金the Natural Science Foundation of Heilongjiang Province,China(Grant No.QC2011C092)the Program for Young Teacher's Scientific Research in Qiqihar University,China(Grant Nos.2010K-Z05 and 2010K-M31)
文摘The low-lying potential energy curves of the SeO molecule are computed by means of an ab initio multireference configuration interaction technique, taking into account relativistic （scalar plus spin~）rbit coupling） effects. The spectroscopic constants of Ω states for X3∑-, a1△, b2∑＋, A3П , A′3△, and A″ 3∑＋ states are obtained, and they are in good accordance with available experimental values. The Franck-Condon factors and transition dipole moments to the ground state are computed, and the natural radiative lifetimes of low-lying Ω states are theoretically obtained. Comparisons of the natural lifetimes of Ω states with previous experimental results and those of isovalent TeO molecule are made.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11047176)the Research Foundation of Education Bureau of Hubei Province, China (Grant Nos. Q20111305 and B20101303)
文摘In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.
