Symmetry-adapted HAM/3 method and its application to some symmetric molecules

Journal of the Brazilian Chemical Society

Universidade Estadual de Campinas, Campinas, Brazil¹  Takahata, Yuji¹  Shinshu University, Ueda, Japan¹  Fujiwara, Fred Y.¹  Narita, Susumu¹  Shibuya, Tai-ichi¹ 

关键词: symmetry;    degeneracy;    HAM/3;    semiempirical method;    excited states;   

DOI  :  10.1590/S0103-50532004000300018

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

The semiempirical HAM/3 method developed by Lindholm and coworkers about two decades ago has been known to have a deficiency that splits energies for the degenerate energy states. We have recently proposed a group-theoretical approach to remedy the internally broken symmetry of the HAM/3 Hamiltonians. In this paper, we present some results of its application to various small molecules with symmetry Td, C3v, and D3h. The proposed scheme gives correct degeneracy for these molecules.

【 授权许可】

Unknown