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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