On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration
| Parent link: | Journal of Molecular Spectroscopy: Scientific Journal Vol. 255, iss. 2.— 2009.— [P. 88–100] |
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| Outros Autores: | , , , , |
| Resumo: | Title screen We present here an approach for determining the Hamiltonian of polyatomic molecules that allows one to successfully solve the problem of potential energy surface (PES) determination via construction and diagonalization of a Hamiltonian matrix of large dimension. In the suggested approach, the Hamiltonian is very simple and can be used both for any “normal” polyatomic molecule and for any isotopic species of a molecule. Molecules with two to four equivalent X–Y bonds are considered, and for illustration of the efficiency of the suggested approach, numerical calculations are made for the three-atomic (hydrogen sulfide) and four-atomic (formaldehyde) molecules. Режим доступа: по договору с организацией-держателем ресурса |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | http://dx.doi.org/10.1016/j.jms.2009.02.016 |
| Formato: | Recurso Eletrônico Capítulo de Livro |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=640780 |
| Resumo: | Title screen We present here an approach for determining the Hamiltonian of polyatomic molecules that allows one to successfully solve the problem of potential energy surface (PES) determination via construction and diagonalization of a Hamiltonian matrix of large dimension. In the suggested approach, the Hamiltonian is very simple and can be used both for any “normal” polyatomic molecule and for any isotopic species of a molecule. Molecules with two to four equivalent X–Y bonds are considered, and for illustration of the efficiency of the suggested approach, numerical calculations are made for the three-atomic (hydrogen sulfide) and four-atomic (formaldehyde) molecules. Режим доступа: по договору с организацией-держателем ресурса |
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| DOI: | 10.1016/j.jms.2009.02.016 |