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Instability of the restricted Hartree-Fock (RHF) solution for the triplet state

 

作者: Y. Yoshioka,   K. Yamaguchi,   T. Fueno,  

 

期刊: Molecular Physics  (Taylor Available online 1978)
卷期: Volume 35, issue 1  

页码: 33-49

 

ISSN:0026-8976

 

年代: 1978

 

DOI:10.1080/00268977800100031

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Instability conditions of the restricted Hartree-Fock (RHF) solutions for the triplet state are investigated in connection with the orbital degeneracy of the H4system of theD4h,TdandD3hsymmetries. The relative stabilities of the RHF solutions and of the solutions obtained from the instability conditions are discussed. The correlation effects involved in the ground Hartree-Fock solutions are also discussed systematically. It is shown that the instability conditions of the RHF solutions are useful in investigating the correlation effects for the triplet species as well as singlet and doublet species.

 

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