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5. A POST-SCF STUDY ON THE EXCITED STATES OF MgH₂

A POST-SCF STUDY ON THE EXCITED STATES OF MgH₂

来源 :中国化学快报：英文版 | 被引量 : 0次 | 上传用户：mythdream1

【摘 要】

：

The calculations on the ground state and twoexcited states3B2,BIB2 of MgH2 system are carried out by using(Second Order Configuration Interaction)method.For ea

【出 处】

：

中国化学快报：英文版

【发表日期】

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1993年2期

【关键词】

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POST Configuration localization EXCITED bending SOCI GATED bonding ORBITAL FROZE 

【基金项目】

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Project supported by the National Natural Science Foundation of China

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The calculations on the ground state and twoexcited states3B2,BIB2 of MgH2 system are carried out by using(Second Order Configuration Interaction)method.For each state,theelectronic structure and related properties are investigated,The vibrationand local

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