Potential energy surface of C6F6- radical anion Научная публикация
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Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Вых. Данные | Год: 1999, Том: 312, Номер: 2-4, Страницы: 325-332 Страниц : 8 DOI: 10.1016/S0009-2614(99)00944-6 | ||
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Реферат:
A successive symmetry reduction of the C6F6- radical anion along the active Jahn-Teller and pseudo-Jahn-Teller modes has been considered with ab initio calculations. Stationary points of the potential energy surface have been located and their types and interrelations determined. The energy values for stationary structures have been adjusted by MP2 calculations. The structures of C-2v and D-2 symmetry forming a pseudo-rotational surface are the lowest in energy. The pseudo-rotation includes six minima (C-2v) and six transition states (D-2). The corresponding barrier height has been estimated as 0.2 kcal/mol from MP2/6-31 + G*//6-31 + G* calculations. (C) 1999 Elsevier Science B.V. All rights reserved.
Библиографическая ссылка:
Shchegoleva L.N.
, Beregovaya I.V.
, Schastnev P.V.
Potential energy surface of C6F6- radical anion
Chemical Physics Letters. 1999. V.312. N2-4. P.325-332. DOI: 10.1016/S0009-2614(99)00944-6 WOS Scopus РИНЦ OpenAlex
Potential energy surface of C6F6- radical anion
Chemical Physics Letters. 1999. V.312. N2-4. P.325-332. DOI: 10.1016/S0009-2614(99)00944-6 WOS Scopus РИНЦ OpenAlex
Даты:
| Опубликована в печати: | 1 окт. 1999 г. |
Идентификаторы БД:
| Web of science: | WOS:000083447500036 |
| Scopus: | 2-s2.0-0001429297 |
| РИНЦ: | 13314789 |
| OpenAlex: | W2014816913 |