The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to...The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency We for the XIEg＋ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and We results can be attained at the QCISD/6-311G（3df,3pd） level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, DO, Re, ωe, ωe Xe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV, 0.31813 nm, 151.63 cm^-1, 0.7288 cm^-1, 0.000729 cm^-1 and 0.1449 cm^-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G（3df,3pd） level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants （Dr Hv, Lv, Mv, Nv and Ov） are reported for the first time for the first 31 vibrational states when J = 0.展开更多
The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active spac...The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.展开更多
This paper investigates the breaking point between fast- and slow-light in a degenerate two-level atomic system, where fast-light can be converted to slow-light arbitrarily on a single transition line by adjusting the...This paper investigates the breaking point between fast- and slow-light in a degenerate two-level atomic system, where fast-light can be converted to slow-light arbitrarily on a single transition line by adjusting the strength of the pumping field. An equivalent incoherent pumping rate is introduced in this simplified theoretical model which exploits the dependence of this feature. The experimental observation is presented as evidence of the breaking point where the injected power is about 0.08 mW.展开更多
风电机组运行过程中,一些故障导致设备状态发生改变,状态的改变发生在一个持续的时间序列中,找到变化点的时间对于故障回溯及根本原因分析具有重要价值。该文研究风电信号及状态时序变化的特点,引入统计学中的Change-Point算法,通过划...风电机组运行过程中,一些故障导致设备状态发生改变,状态的改变发生在一个持续的时间序列中,找到变化点的时间对于故障回溯及根本原因分析具有重要价值。该文研究风电信号及状态时序变化的特点,引入统计学中的Change-Point算法,通过划分不同置信区间求取置信度方法解决奇异变点的不确定度问题。通过实验对算法进行验证,得出以下结论:Change-Point算法能够有效挖掘到历史数据中的一维及二维模型数据的变化,并给出变点;Change-Point算法思想是挖掘出数据本身的规律性,不受其他条件限制,因此可广泛应用于风电机组数据采集与监视控制(supervisory control and data acquisition,SCADA)系统变量数据挖掘中的问题回溯,快速定位SCADA数据状态变化点。展开更多
The symmetry-adapted-duster configuration-interaction method is used to investigate the spectroscopicproperties of ~7Li_2(A^1∑_u^+) over the internuclear distance ranging from 2.4ao to 37ao.The complete potential ene...The symmetry-adapted-duster configuration-interaction method is used to investigate the spectroscopicproperties of ~7Li_2(A^1∑_u^+) over the internuclear distance ranging from 2.4ao to 37ao.The complete potential energycurves are calculated at numbers of basis sets.All the ab initio calculated points are fitted to the analytic MurrellSorbie function and then employed to compute the spectroscopic constants.By comparison,the spectroscopic constantsreproduced by the potential attained at D95(3df,3pd) are found to be very close to the experiments,a^d the values (T_e,D_e,R_e,ω_e,ω_eχ_e,α_e and B_e) are of 1.732 93 eV,1.161 36 eV,0.313 27 nm,251.95 cm^(-1),1.623 cm^(-1),0.005 35 cm^(-1),and0.490 cm^(-1),respectively.With the potential obtained at D95(3df,3pd),the totally 75 vibrational states are found whenJ=0.The vibrational levels,the classical turning points and the inertial rotation constants of the first 68 vibrationalstates are calculated for the first time and compared with the available measurements.Good agreement is obtained.The centrifugal distortion constants of the first 32 vibrational states are also reported for the first time.The reasonabledissociation limit for ~7Li_2(A^1∑_u^+) is deduced using the calculated results at present.展开更多
The relationship between the codon usage bias, gene expression level and the AUG context(from -20 to +6 positions relative to the initiator AUG codon) was examined in 541unigene sequences of rice. A significant correl...The relationship between the codon usage bias, gene expression level and the AUG context(from -20 to +6 positions relative to the initiator AUG codon) was examined in 541unigene sequences of rice. A significant correlation for CAI values (codon adaptationindex) was observed at five nucleotide positions (-19, -18, -9, -4, +5), eight (-19, -18,-14, -9, -6, -4, -1, +5) for CPP (codon preference parameter), and seven (-18, -16, -15,-9, -7, -1, +6) for mRNA abundance in the flanking sequence of the initiator AUG codonrespectively, but a significantly positive correlation for both CAI and CPP at twopositions (-4 and +5), indicating that both those positions are evolutionally under thenatural selection constraint at the translational level. By site-directed mutagenesis atseven specific positions (-18, -16, -15, -9, -7, -1 and +6) for allergenic protein thathad the highest mRNA abundance in this study, its expression level decreased dramatically63.3 and 72.5% respectively, indicating the importance of those 7 positions for geneexpression. A highly positive correlation (r=0.625, P<0.01) between AUGCAI and GCcontent in the flanking sequence of the initiator AUG codon showed a more effectivehigher GC content on translation initiation efficiency. The strong preference for G orC at those 8 positions (-6, -5, -3, -2, -1, +4, +5 and +6) in the AUG context suggestedthat an important factor in modulation of the translation efficiency, as well assynonymous codon usage bias, particularly in highly expressed genes.展开更多
A novel method which integrates the topological flexibility of the level-set approach and the simplicity of point-sampled surfaces is proposed. The grid structure resulted from the level-set approach not only offers a...A novel method which integrates the topological flexibility of the level-set approach and the simplicity of point-sampled surfaces is proposed. The grid structure resulted from the level-set approach not only offers a wide range of powerful surface editing techniques for the point set surface editing, but also facilitates the topological change with ease. With the aid of point-based resampling, the method updates the surface shape of the point-based geometry quickly without worrying about point connectivity at all. The point set surface can also change its topology properly whenever a collision with other parts of itself is detected. The experiment demonstrates their effectiveness on several scanned objects and scan-converted models. Four examples of surface editing operations： smoothing, tapering, deforming, and Boolean operations, are presented.展开更多
Haptic rendering is referred to as an approach for complementing graphical model of the virtual object with mechanics- based properties. As a result, when the user interacts with the virtual object through a haptic de...Haptic rendering is referred to as an approach for complementing graphical model of the virtual object with mechanics- based properties. As a result, when the user interacts with the virtual object through a haptic device, the object can graphically deflect or deform following laws of mechanics. In addition, the user is able to feel the resulting interaction force when interacting with the virtual object. This paper presents a study of defining the levels-of-detail (LOD) in point-based computational mechanics for haptic rendering of objects. The approach uses the description of object as a set of sampled points. In comparison with the finite element method (FEM), point-based approach does not rely on any predefined mesh representation and depends on the point representation of the volume of the object. Different from solving the governing equations of motion representing the entire object based on pre-defined mesh representation which is used in FEM, in point-based modeling approach, the number of points involved in the computation of displacement/deformation can be adaptively defined during the solution cycle. This frame work can offer the implementation of the notion for levels-of-detail techniques for which can be used to tune the haptic rendering environment for in- creased realism and computational efficiency. This paper presents some initial experimental studies in implementing LOD in such environment.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）, the Henan Innovation for University Prominent Research Talents （Grant No 2006KYCX002） and the Natural Science Foundation of Henan Province （Grant Nos 2006140008 and 2007140015）.
文摘The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency We for the XIEg＋ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and We results can be attained at the QCISD/6-311G（3df,3pd） level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, DO, Re, ωe, ωe Xe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV, 0.31813 nm, 151.63 cm^-1, 0.7288 cm^-1, 0.000729 cm^-1 and 0.1449 cm^-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G（3df,3pd） level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants （Dr Hv, Lv, Mv, Nv and Ov） are reported for the first time for the first 31 vibrational states when J = 0.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039） and Henan Innovation for University Prominent Research Talents of China （Grant No 2006KYCX002）.Acknowledgment We heartily thank Professor Zhu Z H, of Sichuan University, for helpful discussion about the reasonable dissociation limit of ^7Li2（2^1Пu） during the planning stages of these calculations.
文摘The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.
基金Project supported by the Key Program of the National Natural Science Foundation of China (Grant No.60837004)the Key Project of Jiangxi Electric Power Company (Grant Nos.200950801 and 200950802)
文摘This paper investigates the breaking point between fast- and slow-light in a degenerate two-level atomic system, where fast-light can be converted to slow-light arbitrarily on a single transition line by adjusting the strength of the pumping field. An equivalent incoherent pumping rate is introduced in this simplified theoretical model which exploits the dependence of this feature. The experimental observation is presented as evidence of the breaking point where the injected power is about 0.08 mW.
文摘风电机组运行过程中,一些故障导致设备状态发生改变,状态的改变发生在一个持续的时间序列中,找到变化点的时间对于故障回溯及根本原因分析具有重要价值。该文研究风电信号及状态时序变化的特点,引入统计学中的Change-Point算法,通过划分不同置信区间求取置信度方法解决奇异变点的不确定度问题。通过实验对算法进行验证,得出以下结论:Change-Point算法能够有效挖掘到历史数据中的一维及二维模型数据的变化,并给出变点;Change-Point算法思想是挖掘出数据本身的规律性,不受其他条件限制,因此可广泛应用于风电机组数据采集与监视控制(supervisory control and data acquisition,SCADA)系统变量数据挖掘中的问题回溯,快速定位SCADA数据状态变化点。
基金The project supported by National Natural Science Foundation of China under Grant Nos.10574039 and 10174019
文摘The symmetry-adapted-duster configuration-interaction method is used to investigate the spectroscopicproperties of ~7Li_2(A^1∑_u^+) over the internuclear distance ranging from 2.4ao to 37ao.The complete potential energycurves are calculated at numbers of basis sets.All the ab initio calculated points are fitted to the analytic MurrellSorbie function and then employed to compute the spectroscopic constants.By comparison,the spectroscopic constantsreproduced by the potential attained at D95(3df,3pd) are found to be very close to the experiments,a^d the values (T_e,D_e,R_e,ω_e,ω_eχ_e,α_e and B_e) are of 1.732 93 eV,1.161 36 eV,0.313 27 nm,251.95 cm^(-1),1.623 cm^(-1),0.005 35 cm^(-1),and0.490 cm^(-1),respectively.With the potential obtained at D95(3df,3pd),the totally 75 vibrational states are found whenJ=0.The vibrational levels,the classical turning points and the inertial rotation constants of the first 68 vibrationalstates are calculated for the first time and compared with the available measurements.Good agreement is obtained.The centrifugal distortion constants of the first 32 vibrational states are also reported for the first time.The reasonabledissociation limit for ~7Li_2(A^1∑_u^+) is deduced using the calculated results at present.
基金This work was supported by the National Natural Science Foundation of China(39870421)the Key Research Project of Zhejiang Province,China(2003C22007).
文摘The relationship between the codon usage bias, gene expression level and the AUG context(from -20 to +6 positions relative to the initiator AUG codon) was examined in 541unigene sequences of rice. A significant correlation for CAI values (codon adaptationindex) was observed at five nucleotide positions (-19, -18, -9, -4, +5), eight (-19, -18,-14, -9, -6, -4, -1, +5) for CPP (codon preference parameter), and seven (-18, -16, -15,-9, -7, -1, +6) for mRNA abundance in the flanking sequence of the initiator AUG codonrespectively, but a significantly positive correlation for both CAI and CPP at twopositions (-4 and +5), indicating that both those positions are evolutionally under thenatural selection constraint at the translational level. By site-directed mutagenesis atseven specific positions (-18, -16, -15, -9, -7, -1 and +6) for allergenic protein thathad the highest mRNA abundance in this study, its expression level decreased dramatically63.3 and 72.5% respectively, indicating the importance of those 7 positions for geneexpression. A highly positive correlation (r=0.625, P<0.01) between AUGCAI and GCcontent in the flanking sequence of the initiator AUG codon showed a more effectivehigher GC content on translation initiation efficiency. The strong preference for G orC at those 8 positions (-6, -5, -3, -2, -1, +4, +5 and +6) in the AUG context suggestedthat an important factor in modulation of the translation efficiency, as well assynonymous codon usage bias, particularly in highly expressed genes.
文摘A novel method which integrates the topological flexibility of the level-set approach and the simplicity of point-sampled surfaces is proposed. The grid structure resulted from the level-set approach not only offers a wide range of powerful surface editing techniques for the point set surface editing, but also facilitates the topological change with ease. With the aid of point-based resampling, the method updates the surface shape of the point-based geometry quickly without worrying about point connectivity at all. The point set surface can also change its topology properly whenever a collision with other parts of itself is detected. The experiment demonstrates their effectiveness on several scanned objects and scan-converted models. Four examples of surface editing operations： smoothing, tapering, deforming, and Boolean operations, are presented.
文摘Haptic rendering is referred to as an approach for complementing graphical model of the virtual object with mechanics- based properties. As a result, when the user interacts with the virtual object through a haptic device, the object can graphically deflect or deform following laws of mechanics. In addition, the user is able to feel the resulting interaction force when interacting with the virtual object. This paper presents a study of defining the levels-of-detail (LOD) in point-based computational mechanics for haptic rendering of objects. The approach uses the description of object as a set of sampled points. In comparison with the finite element method (FEM), point-based approach does not rely on any predefined mesh representation and depends on the point representation of the volume of the object. Different from solving the governing equations of motion representing the entire object based on pre-defined mesh representation which is used in FEM, in point-based modeling approach, the number of points involved in the computation of displacement/deformation can be adaptively defined during the solution cycle. This frame work can offer the implementation of the notion for levels-of-detail techniques for which can be used to tune the haptic rendering environment for in- creased realism and computational efficiency. This paper presents some initial experimental studies in implementing LOD in such environment.
