The modified Coulomb-Born approximation with and without the internuclear interaction （MCB-NN and MCB） is used to calculate the fully differential cross sections （FDCS） for the single ionization of helium by lOO M...The modified Coulomb-Born approximation with and without the internuclear interaction （MCB-NN and MCB） is used to calculate the fully differential cross sections （FDCS） for the single ionization of helium by lOO MeV/amu C6＋ impact. The effects of the internuclear interaction on the FDCS are examined in geometries. The results are compared with experimental data and theoretical predictions from a three-body distorted-wave （3DW） model and a time-dependent close-coupling model. It is shown that the present MCB-NN results are in good agreement with the experiments in the scattering plane and the MCB results qualitatively reproduce the experimental structure outside the scattering plane. In particular, the MCB theory predicts the ＇double-peak＇ structure in the perpendicular plane.展开更多
Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier...Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier heights were well reproduced with a root-mean-square(RMS)error of 1.53 MeV,and the RMS deviations with respect to 144 time-dependent Hartree-Fock capture barrier heights were only 1.05 MeV.Coupled with the Siwek-Wilczyński formula,wherein three parameters were determined by the proposed effective potentials,the measured capture cross sections at energies around the barriers were reasonably well reproduced for several fusion reactions induced by nearly spherical nuclei as well as by nuclei with large deformations,such as^(154)Sm and^(238)U.The shallow capture pockets and small values of the average barrier radii resulted in the reduction of the capture cross sections for 52,54Cr-and 64 Ni-induced reactions,which were related to the synthesis of new super-heavy nuclei.展开更多
A twin gridded ionization chamber with dual parameter data acquisition sys-tem is used to study neutron induced charged particle emission reaction.The angulardistribution and cross section of n-particles from the <...A twin gridded ionization chamber with dual parameter data acquisition sys-tem is used to study neutron induced charged particle emission reaction.The angulardistribution and cross section of n-particles from the <sup>64</sup>Zn（n,α）<sup>61</sup>Ni reaction are meas-ured at neutron energy 5 MeV.展开更多
The noise robustness and parameter estimation performance of the classical three-dimensional estimating signal parameter via rotational invariance techniques(3D-ESPRIT)algorithm are poor when the parameters of the geo...The noise robustness and parameter estimation performance of the classical three-dimensional estimating signal parameter via rotational invariance techniques(3D-ESPRIT)algorithm are poor when the parameters of the geometric theory of the diffraction(GTD)model are estimated at low signal-to-noise ratio(SNR).To solve this problem,a modified 3D-ESPRIT algorithm is proposed.The modified algorithm improves the parameter estimation accuracy by proposing a novel spatial smoothing technique.Firstly,we make cross-correlation of the auto-correlation matrices;then by averaging the cross-correlation matrices of the forward and backward spatial smoothing,we can obtain a novel equivalent spatial smoothing matrix.The formula of the modified algorithm is derived and the performance of this improved method is also analyzed.Then we compare root-meansquare-errors(RMSEs)of different parameters and the locating accuracy obtained by different algorithms.Furthermore,radar cross section(RCS)of radar targets is extrapolated.Simulation results verify the effectiveness and superiority of the modified 3DESPRIT algorithm.展开更多
This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （D...This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.展开更多
In this work, the program Cindy was modified to calculate the formation cross section of each energy level of residual nucleus lSlw resulting from the reaction lSlTa（p,n2/）lSlw. The concerned cross sections calculat...In this work, the program Cindy was modified to calculate the formation cross section of each energy level of residual nucleus lSlw resulting from the reaction lSlTa（p,n2/）lSlw. The concerned cross sections calculated at proton energy Ep=4.5-8.5 MeV agreed well with experimental results. The influence of the spin cut-off parameter in the energy level density model on the cross section was studied. The obtained results show that the influence of spin cut-off is obvious for lower energy levels.展开更多
Fission cross sections strongly depend on the ratio of the level density parameter in fission to neutron emission, af/an . In this work, a cascade-exciton model implemented in the code CEM95 has been used to observe t...Fission cross sections strongly depend on the ratio of the level density parameter in fission to neutron emission, af/an . In this work, a cascade-exciton model implemented in the code CEM95 has been used to observe this effect for proton induced fission cross sections of tungsten, lead and bismuth. The method was employed using different level density parameter ratios for each fission cross section calculation. The calculated fission cross sections are compared with the available experimental data in the literature. It has been observed that a change of the ratio of the level density parameter, af/an , is necessary with the incident energy of the proton, to best estimate the fission cross sections in CEM95.展开更多
Fission probabilities and fission cross sections strongly depend on the mass number of the target and energy of the projectile. In this research work, a cascade-exciton model （using CEM95 computer code） has been imp...Fission probabilities and fission cross sections strongly depend on the mass number of the target and energy of the projectile. In this research work, a cascade-exciton model （using CEM95 computer code） has been implemented to observe the dependence of pion-induced fission cross sections and fission probabilities on the target mass and ratio of the level density parameter in fission to neutron emission. The analysis has been performed for both the positive and negative pions as the projectile at 80, 100 and 150 MeV energies. The computed cross sections satisfactorily reproduced the experimental findings when compared with the available experimental data in the literature. We observed a smooth dependence at 150 MeV, and a sharper dependence at 80 and 100 MeV pion energy, in the fissility region above 29.44.展开更多
This article seeks to outline an integrated and practical geometric optimization design system （GODS） incorporating hybrid graphical electromagnetic computing-wedge modeling （GRECO-WM） scheme and the genetic algor...This article seeks to outline an integrated and practical geometric optimization design system （GODS） incorporating hybrid graphical electromagnetic computing-wedge modeling （GRECO-WM） scheme and the genetic algorithm （GA） for calculating the radar cross section （RCS） and optimizing the geometric parameters of a large and complex target respectively. A new wedge modeling （WM） scheme is presented for calculating the high-frequency RCS of wedge with only one visible facet based on the method of equivalent currents （MEC）. The applications of GODS to 2D cross-section and 3D surface are respectively implemented by choosing an average of monostatic RCS values corresponding to a series of incident angles over a frequency band as the optimum objective function. And the results demonstrate that the RCS can be effectively and conveniently reduced by the GODS presented in this article.展开更多
The potential energy curve of the CD（X2∏） radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD（T）] theory in combination with the correlation-consistent quintuple basis set augme...The potential energy curve of the CD（X2∏） radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD（T）] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z. The potential energy curve is fitted to the Murrell-Sorbie function, which is used to determine the spectroscopic parameters. The obtained Do, De, Re, ωe, ωeXe, αe and Be values are 3.4971 eV, 3.6261 eV, 0.11197 nm, 2097.661 cm^-1, 34.6963 cm^-1, 0.2083 cm^-1 and 7.7962 cm^-1, respectively, which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD（T）/aug-cc-pV5Z level of theory, a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schrodinger equation of nuclear motion. The complete vibrational levels, the classical turning points, the inertial rotation constants and centrifugal distortion constants are reproduced from the CD（X2∏） potential when J = 0, and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C and D atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. when the two atoms approach each other along the CD（X2∏） potential energy curve. Only one shape resonance is found in the total elastic cross sections, and the resonant energy is 8.36×10^-6 a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves, most of them are passed into oblivion by the strong total elastic cross sections.展开更多
Er^(3+)-doped Gd_2O_3 -SiO_2 -B_2O_3 -Na_2O glasses were prepared, and formation range of glass of Gd_2O_3 -SiO_2 -B_2O_3 system was experimentally obtained. It is found that the glass phase can be formed only when th...Er^(3+)-doped Gd_2O_3 -SiO_2 -B_2O_3 -Na_2O glasses were prepared, and formation range of glass of Gd_2O_3 -SiO_2 -B_2O_3 system was experimentally obtained. It is found that the glass phase can be formed only when the content of SiO_2 is 0～50%(molar fraction), Gd_2O_3 is 0～30%(molar fraction) and B_2O_3 is above 20%(molar fraction) in this glass system. The glass can also be obtained but becomes translucent at the contents of 60%(molar fraction) SiO_2 and 30% Gd_2O_3 , or at the contents of 60%(molar fraction) SiO_2 and 30%(molar fraction) B_2O_3. There is no glass phase formed in other glass components. Glass forming ability for Gd_2O_3 content of 10%, was characterized by the value of β, the parameter of crystallization tendency, which is 0.32～1.76, obtained from the differential thermal analysis. The absorption and emission cross section, the J-O parameters Ωt_((2,4,6)) and radiative transition probabilities were calculated by using the theory of McCumber and Judd-Ofelt. The emission properties at 1.5 μm of the samples are discussed with the product of full width at half maximum and stimulated emission cross section. It can be seen that the value of the FWHM×σ_e^(peak) product in the prepared glass is more than those of germanate, silicate and phosphate glasses. Furthermore, the maximum value of the product among these glasses reported in this work is close to that of oxyfluoride silicate glass. Therefore, the Er^(3+)-doped gadolinium borosilicate glass in this paper is a candidate for broadband erbium doped fiber amplifiers.展开更多
An interaction potential for an N2（X^1∑g^＋） molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z...An interaction potential for an N2（X^1∑g^＋） molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645 × 10^-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752 × 10^-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522 × 10^-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2（X1∑g＋） molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.展开更多
Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wl...Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wlence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm^-1, 0.07799 cm^-1 and 3.8717 cm^-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schroedinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0× 10^-11-1.0×10^-3 a.u. when the two atoms approach each other along the SiD（χ^2П） potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10^-5, 4.0×10^-5, 6.45×10^-5 and 5.5×10^-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11274215the Natural Science Foundation of Shanxi Province under Grant No 2010011009
文摘The modified Coulomb-Born approximation with and without the internuclear interaction （MCB-NN and MCB） is used to calculate the fully differential cross sections （FDCS） for the single ionization of helium by lOO MeV/amu C6＋ impact. The effects of the internuclear interaction on the FDCS are examined in geometries. The results are compared with experimental data and theoretical predictions from a three-body distorted-wave （3DW） model and a time-dependent close-coupling model. It is shown that the present MCB-NN results are in good agreement with the experiments in the scattering plane and the MCB results qualitatively reproduce the experimental structure outside the scattering plane. In particular, the MCB theory predicts the ＇double-peak＇ structure in the perpendicular plane.
基金supported by the National Natural Science Foundation of China(Nos.12265006,12375129,U1867212)the Innovation Project of Guangxi Graduate Education(No.YCSWYCSW2022176)the Guangxi Natural Science Foundation(2017GXNSFGA198001).
文摘Based on the Skyrme energy density functional and reaction Q-value,this study proposed an effective nucleus-nucleus poten-tial for describing the capture barrier in heavy-ion fusion processes.The 443 extracted barrier heights were well reproduced with a root-mean-square(RMS)error of 1.53 MeV,and the RMS deviations with respect to 144 time-dependent Hartree-Fock capture barrier heights were only 1.05 MeV.Coupled with the Siwek-Wilczyński formula,wherein three parameters were determined by the proposed effective potentials,the measured capture cross sections at energies around the barriers were reasonably well reproduced for several fusion reactions induced by nearly spherical nuclei as well as by nuclei with large deformations,such as^(154)Sm and^(238)U.The shallow capture pockets and small values of the average barrier radii resulted in the reduction of the capture cross sections for 52,54Cr-and 64 Ni-induced reactions,which were related to the synthesis of new super-heavy nuclei.
基金The project supported by the National Natural Science Foundation of China and China National Nuclear Corporation
文摘A twin gridded ionization chamber with dual parameter data acquisition sys-tem is used to study neutron induced charged particle emission reaction.The angulardistribution and cross section of n-particles from the <sup>64</sup>Zn（n,α）<sup>61</sup>Ni reaction are meas-ured at neutron energy 5 MeV.
基金This work was supported by the National Natural Science Foundation of China(61372033).
文摘The noise robustness and parameter estimation performance of the classical three-dimensional estimating signal parameter via rotational invariance techniques(3D-ESPRIT)algorithm are poor when the parameters of the geometric theory of the diffraction(GTD)model are estimated at low signal-to-noise ratio(SNR).To solve this problem,a modified 3D-ESPRIT algorithm is proposed.The modified algorithm improves the parameter estimation accuracy by proposing a novel spatial smoothing technique.Firstly,we make cross-correlation of the auto-correlation matrices;then by averaging the cross-correlation matrices of the forward and backward spatial smoothing,we can obtain a novel equivalent spatial smoothing matrix.The formula of the modified algorithm is derived and the performance of this improved method is also analyzed.Then we compare root-meansquare-errors(RMSEs)of different parameters and the locating accuracy obtained by different algorithms.Furthermore,radar cross section(RCS)of radar targets is extrapolated.Simulation results verify the effectiveness and superiority of the modified 3DESPRIT algorithm.
基金Project supported by the National Natural Science Foundation of China (Grant No 10574039)Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008)the Natural Science Foundation of Education Bureau of Henan Province, China (Grant No 2007140015)
文摘This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.
基金Supported by National Natural Science Foundation of China(11075068,10775062,91026021)Program for New Century Excellent Talents in University
文摘In this work, the program Cindy was modified to calculate the formation cross section of each energy level of residual nucleus lSlw resulting from the reaction lSlTa（p,n2/）lSlw. The concerned cross sections calculated at proton energy Ep=4.5-8.5 MeV agreed well with experimental results. The influence of the spin cut-off parameter in the energy level density model on the cross section was studied. The obtained results show that the influence of spin cut-off is obvious for lower energy levels.
文摘Fission cross sections strongly depend on the ratio of the level density parameter in fission to neutron emission, af/an . In this work, a cascade-exciton model implemented in the code CEM95 has been used to observe this effect for proton induced fission cross sections of tungsten, lead and bismuth. The method was employed using different level density parameter ratios for each fission cross section calculation. The calculated fission cross sections are compared with the available experimental data in the literature. It has been observed that a change of the ratio of the level density parameter, af/an , is necessary with the incident energy of the proton, to best estimate the fission cross sections in CEM95.
文摘Fission probabilities and fission cross sections strongly depend on the mass number of the target and energy of the projectile. In this research work, a cascade-exciton model （using CEM95 computer code） has been implemented to observe the dependence of pion-induced fission cross sections and fission probabilities on the target mass and ratio of the level density parameter in fission to neutron emission. The analysis has been performed for both the positive and negative pions as the projectile at 80, 100 and 150 MeV energies. The computed cross sections satisfactorily reproduced the experimental findings when compared with the available experimental data in the literature. We observed a smooth dependence at 150 MeV, and a sharper dependence at 80 and 100 MeV pion energy, in the fissility region above 29.44.
基金National Natural Science Foundation of China （20095251024）
文摘This article seeks to outline an integrated and practical geometric optimization design system （GODS） incorporating hybrid graphical electromagnetic computing-wedge modeling （GRECO-WM） scheme and the genetic algorithm （GA） for calculating the radar cross section （RCS） and optimizing the geometric parameters of a large and complex target respectively. A new wedge modeling （WM） scheme is presented for calculating the high-frequency RCS of wedge with only one visible facet based on the method of equivalent currents （MEC）. The applications of GODS to 2D cross-section and 3D surface are respectively implemented by choosing an average of monostatic RCS values corresponding to a series of incident angles over a frequency band as the optimum objective function. And the results demonstrate that the RCS can be effectively and conveniently reduced by the GODS presented in this article.
基金supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province,China (Grant No 2008HASTIT008)the National Natural Science Foundation of China (Grant Nos 60777012,10874064 and 10574039)
文摘The potential energy curve of the CD（X2∏） radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD（T）] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z. The potential energy curve is fitted to the Murrell-Sorbie function, which is used to determine the spectroscopic parameters. The obtained Do, De, Re, ωe, ωeXe, αe and Be values are 3.4971 eV, 3.6261 eV, 0.11197 nm, 2097.661 cm^-1, 34.6963 cm^-1, 0.2083 cm^-1 and 7.7962 cm^-1, respectively, which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD（T）/aug-cc-pV5Z level of theory, a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schrodinger equation of nuclear motion. The complete vibrational levels, the classical turning points, the inertial rotation constants and centrifugal distortion constants are reproduced from the CD（X2∏） potential when J = 0, and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C and D atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. when the two atoms approach each other along the CD（X2∏） potential energy curve. Only one shape resonance is found in the total elastic cross sections, and the resonant energy is 8.36×10^-6 a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves, most of them are passed into oblivion by the strong total elastic cross sections.
文摘Er^(3+)-doped Gd_2O_3 -SiO_2 -B_2O_3 -Na_2O glasses were prepared, and formation range of glass of Gd_2O_3 -SiO_2 -B_2O_3 system was experimentally obtained. It is found that the glass phase can be formed only when the content of SiO_2 is 0～50%(molar fraction), Gd_2O_3 is 0～30%(molar fraction) and B_2O_3 is above 20%(molar fraction) in this glass system. The glass can also be obtained but becomes translucent at the contents of 60%(molar fraction) SiO_2 and 30% Gd_2O_3 , or at the contents of 60%(molar fraction) SiO_2 and 30%(molar fraction) B_2O_3. There is no glass phase formed in other glass components. Glass forming ability for Gd_2O_3 content of 10%, was characterized by the value of β, the parameter of crystallization tendency, which is 0.32～1.76, obtained from the differential thermal analysis. The absorption and emission cross section, the J-O parameters Ωt_((2,4,6)) and radiative transition probabilities were calculated by using the theory of McCumber and Judd-Ofelt. The emission properties at 1.5 μm of the samples are discussed with the product of full width at half maximum and stimulated emission cross section. It can be seen that the value of the FWHM×σ_e^(peak) product in the prepared glass is more than those of germanate, silicate and phosphate glasses. Furthermore, the maximum value of the product among these glasses reported in this work is close to that of oxyfluoride silicate glass. Therefore, the Er^(3+)-doped gadolinium borosilicate glass in this paper is a candidate for broadband erbium doped fiber amplifiers.
基金Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008HASTIT008)the National Natural Science Foundation of China (Grant Nos. 60777012 and 10874064)
文摘An interaction potential for an N2（X^1∑g^＋） molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645 × 10^-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752 × 10^-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522 × 10^-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2（X1∑g＋） molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039)the Programfor Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008)
文摘Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wlence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm^-1, 0.07799 cm^-1 and 3.8717 cm^-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schroedinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0× 10^-11-1.0×10^-3 a.u. when the two atoms approach each other along the SiD（χ^2П） potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10^-5, 4.0×10^-5, 6.45×10^-5 and 5.5×10^-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.
