| Ab initio VB Studies of the Ground and Low-lying Excited States of BeH and BH |
| |
| 作者姓名： | 廖新丽 莫亦荣 吴玮 张乾二 |
| |
| 作者单位： | DepartmentofChemistry,StateKeyLaboratoryforPhysicalChemistryofSoiid"Surfaces,CenterforTheoreticalChemistry,XiamenUniversity,Xiamen,Fujian361005,China |
| |
| 基金项目： | theMinistryofEducationforScienceandTechnology (No .2 0 0 2 10 0 2 )，theNaturalScienceFoundation (No .2 0 0 2F0 10 )ofFujianProvince |
| |
| 摘 要： | A scheme has been proposed to classify valence bond(VB) wave functions for the calculations of ground and excited states,according to the symmetry properties of one-electron orbitals which are involved in the construction of VB wave functions.This scheme is illustrated by the examples of BeH and BH.Ab initio VB computations of these two test molecules in combination with the present classification scheme give reliable results.For example,calculation results show that the state C2∑ of BeH is stable,with the bonding energy 0.87 eV and bond length 0.238nm,which are in good agreement with those obtained by Gerratt et al.The bonding features of ground and low-lying excited states of BeH and BH are discussed.
|
| 关 键 词： | BeH BH 化学键结合理论 激发态 化学键研究 对称性质 |
Ab initio VB Studies of the Ground and Low-lying Excited States of BeH and BH |
| |
| Liao,Xin‐Ll,Mo, Yi‐Rong,Wu, Wd,Zhang, Qian‐Er.Ab initio VB Studies of the Ground and Low-lying Excited States of BeH and BH[J].Chinese Journal of Chemistry,2003,21(8):1005-1010. |
| |
| Authors: | Liao Xin‐Ll Mo Yi‐Rong Wu Wd Zhang Qian‐Er |
| |
| Abstract: | |
| |
| Keywords: | valence bond theory excited state BeH BH |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
