Bibliographic Details
| Title: |
Symmetry-adapted HAM/3 method and its application to some symmetric molecules |
| Authors: |
Narita, Susumu, Shibuya, Tai-ichi, Fujiwara, Fred Y., Takahata, Yuji |
| Source: |
Journal of the Brazilian Chemical Society. June 2004 15(3) |
| Publisher Information: |
Sociedade Brasileira de Química, 2004. |
| Publication Year: |
2004 |
| Subject Terms: |
symmetry, degeneracy, HAM/3, semiempirical method, excited states |
| More Details: |
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. |
| Document Type: |
other |
| File Description: |
text/html |
| Language: |
English |
| ISSN: |
0103-5053 |
| DOI: |
10.1590/S0103-50532004000300018 |
| Access URL: |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000300018 |
| Rights: |
info:eu-repo/semantics/openAccess |
| Accession Number: |
edssci.S0103.50532004000300018 |
| Database: |
SciELO |
