摘要
用相对论赝势从头算方法，对ＺｎＨ分子进行了量子化学计算。讨论了“中间键函”对ＺｎＨ分子平衡键长及光谱常数的影响，并根据组态相互作用计算（ＣＩ）的结果，分析了ＺｎＨ分子基态及几个低激发态的分子轨道及成键情况。
The relativistic pseudoptential ab initio has been used to conduct the quantumchemistry calculation of ZnH molecule.The influence of″mid bond fuction/upon the e-quilibrium bond lengths and spectroscopic constants has been Studied.based on the Calcu-lation resuIts of CI, the molecule orbitals and bonding condition of ZnH for the ground andlow lying excited states have been discusstd
关键词
相对论
赝热
从头算
中间键函
氢化锌
relativistic pseudopotentidl ab initio
ZnH
mid bond function.
