引用本文:
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.
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.
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.
A POST-SCF STUDY ON THE EXCITED STATES OF MgH2
摘要:
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.
English
A POST-SCF STUDY ON THE EXCITED STATES OF MgH2
Abstract:
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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