物理化学学报2000，Vol.16Issue(3)：238-242,5.
ZnNe低激发态的量子化学研究
Studies on the Quantum Chemistry for the Low-lying Excited States of ZnNe
摘要
Abstract
The relativistic pseudopotential CASSCF/CI calculation has been performed for the ground state (X 1Σ ＋ ) and a few low-lying excited states (A 3Π,B 3Σ ＋,C1Π and D 1Σ ＋ ) of van der Waals molecule ZnNe.The electronic structure,the potential energy curves and the spectra constants of the states have been obtained.For the ground state (X 1Σ＋),the equilibrium distance(Re=0.43nm) obtained in this paper is in well agreement with the corresponding experimental value (0.43nm) and the dissociation energy (De=79cm－1) is good comparing with the experimental value (23.4cm－ 1).For the other states (A 3Π,B 3Σ ＋,C 1Π and D 1Σ ＋ ),the Re is 0.425,0.55,0.40 and 0.55nm,respectively and the De is 74.6,unstable,232.53 and 129.45cm－ 1 respectively.We think that these values are reasonable comparing with those of the similar molecule such as CdNe,although the corresponding experimental values are unavailable.The potential curves show that the wells of Π states are deeper than those of the corresponding Σ states,and the bond lengths of Π states are shorter than those of the corresponding Σ states.From the electronic structure analysis,the bonds of ZnNe for the low-lying states can be described as the static charge attractive force which stems from atomic charge transfer produced by atomic orbital overlaps as well as van der Waals′ force.关键词
ZnNe/CASSCF/CI/低激发态/势能曲线/光谱常数Key words
ZnNe/CASSCF/CI/Low-lying excited states/Potential energy curves/Spectra constants分类
社会科学引用本文复制引用
李西平,涂学炎..ZnNe低激发态的量子化学研究[J].物理化学学报,2000,16(3):238-242,5.基金项目
云南省自然科学基金资助项目 The Project Supported by Natural Science Foundation of Yunnan （）
