The density functional method （B3P86/6-311G） is used for calculating the possible structures of SeC, SeO, and SeCO molecules. The result shows that the ground state of the SeC molecule is 1^∑, the equilibrium nucle...The density functional method （B3P86/6-311G） is used for calculating the possible structures of SeC, SeO, and SeCO molecules. The result shows that the ground state of the SeC molecule is 1^∑, the equilibrium nuclear distance is RseC = 0.1699 nm, and the dissociation energy is De = 8.7246 eV. The ground state of the SeO molecule is 3^∑, with equilibrium nuclear distance RseO=0.1707 nm and dissociation energy De = 7.0917 eV. There are two structures for the ground state of the SeCO molecule： Se=C=O and Se=O=C. The linear Se=C=O is 1^∑. Its equilibrium nuclear distances and dissociation energy are Rsec = 0.1715 nm, Rco = 0.1176 nm and 18.8492 eV, respectively. The other structure Se=O=C is 1^∑. Its equilibrium nuclear distances and dissociation energy are Rco = 0.1168 nm, RSeO= 0.1963 nm and 15.5275 eV, respectively. The possible dissociative limit of the SeCO molecule is analyzed. The potential energy function for the SeCO molecule has been obtained from the many-body expansion theory. The contour of the potential energy curve describes the structure characters of the SeCO molecule. Furthermore, contours of the molecular stretching vibration based on this potential energy function are discussed.展开更多
In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2II...In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.展开更多
A photon structure is advanced based on the experimental evidence and the vector potential quantization at a single photon level. It is shown that the photon is neither a point particle nor an infinite wave but behave...A photon structure is advanced based on the experimental evidence and the vector potential quantization at a single photon level. It is shown that the photon is neither a point particle nor an infinite wave but behaves rather like a local “wave-corpuscle” extended over a wavelength, occupying a minimum quantization volume and guided by a non-local vector potential real wave function. The quantized vector potential oscillates over a wavelength with circular left or right polarization giving birth to orthogonal magnetic and electric fields whose amplitudes are proportional to the square of the frequency. The energy and momentum are carried by the local wave-corpuscle guided by the non-local vector potential wave function suitably normalized.展开更多
This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geo...This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2（C2v, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.展开更多
The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by ...The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.展开更多
The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturb...The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.展开更多
In this work,we review recent progress on the view of potential energy surfaces and molecular dynamics study of water and its related reactions in the last decade or so.Some important gas-phase reactions of water with...In this work,we review recent progress on the view of potential energy surfaces and molecular dynamics study of water and its related reactions in the last decade or so.Some important gas-phase reactions of water with radicals,chemisorbed dissociative dynamics of water on solid surfaces,and statistical mechanics and vibrational spectrum simulations of water from clusters to the condensed phase have been introduced.The recently developed machine learning techniques,such as the neural networks in a combination of permutational invariant polynomials or fundamental invariants,the atomic neural networks framework,the gaussian approximation potentials with the smooth overlap of atomic position kernel,as well as the many-body expansion framework for the construction of highly accurate potential energy surfaces,have also been discussed.Finally,some suggestions have been provided for further improvement of the potential energy surfaces and dynamics methods of water-related systems.展开更多
Hydrogels are soft,highly absorbent and water-retaining polymers that are widely used in energy utilization.Molecular dynamics(MD)simulation is powerful in exploring micro/nano mechanisms and can assist material regul...Hydrogels are soft,highly absorbent and water-retaining polymers that are widely used in energy utilization.Molecular dynamics(MD)simulation is powerful in exploring micro/nano mechanisms and can assist material regulation and experimental design.This review summarizes recent MD simulations on the composition and structure characteristics of physically and chemically crosslinked hydrogels,focusing on the functionalities such as mechanical properties,heat transfer performance,hygroscopic properties and photocatalytic applications required in the energy conversion process.The fundamentals of MD simulations are also introduced,along with common modeling procedures for hydrogels.Literature review showed that MD simulations can visually display molecular-scale changes during cross-linking and absorption processes,thereby predicting changes in intermolecular interactions and associated microstructural change.Challenges for future research include constructing hydrogel networks that can be experimentally verified,and developing appropriate molecular force fields under various operating conditions.Incorporating quantum mechanics or coarse-graining methods in MD simulations further broaden its application into electronic or mesoscopic problems.Combining with machine learning,finite element or lattice Boltzmann methods may be also promising as it can be used to reveal the influence of 3D pores within hydrogels.This study aims to promote the use of MD simulations in exploring characteristics and mechanisms of hydrogel and other polymer materials in energy utilization.展开更多
We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonometh...We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.展开更多
Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged ...Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nano-scale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu2O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to an-other. We investigate crystal terminations of ZnO (0001) and Cu2O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calcu-late the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.展开更多
使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基...使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X1∑g+)、SAC-CI的GSUM方法对激发态(A1∑u+和B1∏u)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X1∑g+)、第一激发态(A1∑u+)和第二激发态(B1∏u)相对应的光谱常数(Be,αe,ωe和ωexe),结果与实验数据较为一致。其中,基态、第一激发态与实验数据吻合得非常好。展开更多
文摘The density functional method （B3P86/6-311G） is used for calculating the possible structures of SeC, SeO, and SeCO molecules. The result shows that the ground state of the SeC molecule is 1^∑, the equilibrium nuclear distance is RseC = 0.1699 nm, and the dissociation energy is De = 8.7246 eV. The ground state of the SeO molecule is 3^∑, with equilibrium nuclear distance RseO=0.1707 nm and dissociation energy De = 7.0917 eV. There are two structures for the ground state of the SeCO molecule： Se=C=O and Se=O=C. The linear Se=C=O is 1^∑. Its equilibrium nuclear distances and dissociation energy are Rsec = 0.1715 nm, Rco = 0.1176 nm and 18.8492 eV, respectively. The other structure Se=O=C is 1^∑. Its equilibrium nuclear distances and dissociation energy are Rco = 0.1168 nm, RSeO= 0.1963 nm and 15.5275 eV, respectively. The possible dissociative limit of the SeCO molecule is analyzed. The potential energy function for the SeCO molecule has been obtained from the many-body expansion theory. The contour of the potential energy curve describes the structure characters of the SeCO molecule. Furthermore, contours of the molecular stretching vibration based on this potential energy function are discussed.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）,the Key Program of Science and Technology Research of Education Ministry, China （Grant No 206084）, Innovation Talents of Institution of Higher Education of Henan Province, China （Grant No 2006KYCX002）, the Natural Science Foundation of Education Bureau of Henan Province, China （Grant No 200510476004）.
文摘In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.
文摘A photon structure is advanced based on the experimental evidence and the vector potential quantization at a single photon level. It is shown that the photon is neither a point particle nor an infinite wave but behaves rather like a local “wave-corpuscle” extended over a wavelength, occupying a minimum quantization volume and guided by a non-local vector potential real wave function. The quantized vector potential oscillates over a wavelength with circular left or right polarization giving birth to orthogonal magnetic and electric fields whose amplitudes are proportional to the square of the frequency. The energy and momentum are carried by the local wave-corpuscle guided by the non-local vector potential wave function suitably normalized.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10574039 and 10174019)Henan Innovation Project For University Prominent Research Talents (Grant No HAIPUTT2006KYCX002)the Natural Science Foundation of Education Commission of Henan Province (Grant Nos 2003140028 and 200510476004)
文摘This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2（C2v, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.
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 National Natural Science Foundation of Education Bureau of Henan Province, China （Grant No 2007140015）. We heartily thank Professor Zhu Zheng-Hem of Sichuan University for his helpful discussion about the reasonable dissociation stages of these calculations limits during the planning
文摘The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.
基金supported by the National Natural Science Foundation of China (Grant Nos 10574096 and 10676025)the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20050610010)the Scientific Research Foundation of Young Teacher of Guizhou Normal University, China
文摘The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.
基金supported by Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China(No.2021ZR109)the National Natural Science Foundation of China(No.22173104)。
文摘In this work,we review recent progress on the view of potential energy surfaces and molecular dynamics study of water and its related reactions in the last decade or so.Some important gas-phase reactions of water with radicals,chemisorbed dissociative dynamics of water on solid surfaces,and statistical mechanics and vibrational spectrum simulations of water from clusters to the condensed phase have been introduced.The recently developed machine learning techniques,such as the neural networks in a combination of permutational invariant polynomials or fundamental invariants,the atomic neural networks framework,the gaussian approximation potentials with the smooth overlap of atomic position kernel,as well as the many-body expansion framework for the construction of highly accurate potential energy surfaces,have also been discussed.Finally,some suggestions have been provided for further improvement of the potential energy surfaces and dynamics methods of water-related systems.
基金supported by National Natural Science Foundation of China(52122605,51936005)Guangzhou Science and Technology Plan Project(202201010112)supported by the Fundamental Research Funds for the Central Universities(2023ZYGXZR027).
文摘Hydrogels are soft,highly absorbent and water-retaining polymers that are widely used in energy utilization.Molecular dynamics(MD)simulation is powerful in exploring micro/nano mechanisms and can assist material regulation and experimental design.This review summarizes recent MD simulations on the composition and structure characteristics of physically and chemically crosslinked hydrogels,focusing on the functionalities such as mechanical properties,heat transfer performance,hygroscopic properties and photocatalytic applications required in the energy conversion process.The fundamentals of MD simulations are also introduced,along with common modeling procedures for hydrogels.Literature review showed that MD simulations can visually display molecular-scale changes during cross-linking and absorption processes,thereby predicting changes in intermolecular interactions and associated microstructural change.Challenges for future research include constructing hydrogel networks that can be experimentally verified,and developing appropriate molecular force fields under various operating conditions.Incorporating quantum mechanics or coarse-graining methods in MD simulations further broaden its application into electronic or mesoscopic problems.Combining with machine learning,finite element or lattice Boltzmann methods may be also promising as it can be used to reveal the influence of 3D pores within hydrogels.This study aims to promote the use of MD simulations in exploring characteristics and mechanisms of hydrogel and other polymer materials in energy utilization.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)
文摘We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.
文摘Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nano-scale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu2O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to an-other. We investigate crystal terminations of ZnO (0001) and Cu2O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calcu-late the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.
文摘使用SAC/SAC-CI方法,利用D95、D95(d)、6-311g以及6-311g(d)等基组,对Li2分子的基态(X1∑g+)、第一激发态(A1∑u+)及第二激发态(B1∏u)的平衡结构和谐振频率进行了优化计算。通过对四个基组的计算结果的比较,得出了D95(d)基组为四个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X1∑g+)、SAC-CI的GSUM方法对激发态(A1∑u+和B1∏u)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X1∑g+)、第一激发态(A1∑u+)和第二激发态(B1∏u)相对应的光谱常数(Be,αe,ωe和ωexe),结果与实验数据较为一致。其中,基态、第一激发态与实验数据吻合得非常好。
