Citation: Jie YANG, Guo Sen YAN, An Min TIAN. A POST-SCF STUDY ON THE EXCITED STATES OF MgH₂[J]. Chinese Chemical Letters, ;1993, 4(2): 171-174. shu

A POST-SCF STUDY ON THE EXCITED STATES OF MgH₂

Department of Chemistry, Sichuan University, Chengdu 610064

Received Date: 17 June 1992

Fund Project: Project supported by the National Natural Science Foundation of China.

The calculations on the ground state _x^~ ¹∑⁺_g and two excited states Ã³B₂, _B^~ ¹B₂ of MgH₂ system are carried out by using SOCI (Second Order Configuration Interaction)method^[1]. For each state,the electronic structure and related properties are investigated,The vibration and localization analyses are also performed.The reasonable explanations of bending geometries for the excited states are given.
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