| Autor: |
Narita Susumu, Shibuya Tai-ichi, Fujiwara Fred Y., Takahata Yuji |
| Jazyk: |
angličtina |
| Rok vydání: |
2004 |
| Předmět: |
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| Zdroj: |
Journal of the Brazilian Chemical Society, Vol 15, Iss 3, Pp 445-449 (2004) |
| Druh dokumentu: |
article |
| ISSN: |
0103-5053 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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