On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration; Journal of Molecular Spectroscopy; Vol. 255, iss. 2
| Parent link: | Journal of Molecular Spectroscopy: Scientific Journal Vol. 255, iss. 2.— 2009.— [P. 88–100] |
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| Altres autors: | , , , , |
| Sumari: | 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 |
| Idioma: | anglès |
| Publicat: |
2009
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| Matèries: | |
| Accés en línia: | http://dx.doi.org/10.1016/j.jms.2009.02.016 |
| Format: | MixedMaterials Electrònic Capítol de llibre |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=640780 |
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| 200 | 1 | |a On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration |f O. N. Ulenikov [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: p. 99-100 (69 tit.)] | ||
| 330 | |a 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Journal of Molecular Spectroscopy |o Scientific Journal | ||
| 463 | |t Vol. 255, iss. 2 |v [P. 88–100] |d 2009 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 701 | 1 | |a Ulenekov (Ulenikov) |b O. N. |c physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1949- |g Oleg Nikolaevich |3 (RuTPU)RU\TPU\pers\34331 |9 17837 | |
| 701 | 1 | |a Bekhtereva |b E. S. |c physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1974- |g Elena Sergeevna |3 (RuTPU)RU\TPU\pers\34450 |9 17851 | |
| 701 | 1 | |a Leroy |b K. A. |c physicist |c Junior researcher at Tomsk Polytechnic University, candidate of physico-mathematical Sciences |c Professor, University of Montreal (France) |f 1961- |g Klod (Claude) Andre |3 (RuTPU)RU\TPU\pers\37958 |9 20602 | |
| 701 | 1 | |a Gromova |b O. V. |c physicist |c Professor of Tomsk Polytechnic University, Candidate of physical and mathematical sciences |f 1982- |g Olga Vasilievna |3 (RuTPU)RU\TPU\pers\34333 |9 17839 | |
| 701 | 1 | |a Fomchenko |b A. L. |c physicist |c research engineer at Tomsk Polytechnic University, candidate of physical and mathematical Sciences |f 1987- |g Anna Leonidovna |3 (RuTPU)RU\TPU\pers\34089 |9 17645 | |
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