期刊论文详细信息
Journal of the Brazilian Chemical Society | |
Symmetry-adapted HAM/3 method and its application to some symmetric molecules | |
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
【 预 览 】
Files | Size | Format | View |
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RO201912050579549ZK.pdf | 108KB | download |