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Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theoryстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
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Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 2 апреля 2015 г.
- Авторы: Krasnoshchekov Sergey V., Isayeva Elena V., Stepanov Nikolay F.
- Журнал: Journal of Chemical Physics
- Том: 141
- Номер: 23
- Год издания: 2014
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 234114-1
- Последняя страница: 234114-16
- DOI: 10.1063/1.4903927
- Аннотация: The second-order vibrational Hamiltonian of a semi-rigid polyatomic molecule when resonances are present can be reduced to a quasi-diagonal form using second-order vibrational perturbation theory. Obtaining exact vibrational energy levels requires subsequent numerical diagonalization of the Hamiltonian matrix including the first- and second-order resonance coupling coefficients. While the first-order Fermi resonance constants can be easily calculated, the evaluation of the second-order Darling-Dennison constants requires more complicated algebra for seven individual cases with different numbers of creation-annihilation vibrational quanta. The difficulty in precise evaluation of the Darling-Dennison coefficients is associated with the previously unrecognized interference with simultaneously present Fermi resonances that affect the form of the canonically transformed Hamiltonian. For the first time, we have presented the correct form of the general expression for the evaluation of the Darling-Dennison constants that accounts for the underlying effect of Fermi resonances. The physically meaningful criteria for selecting both Fermi and Darling-Dennison resonances are discussed and illustrated using numerical examples.
- Добавил в систему: Краснощеков Сергей Вадимович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | J._Chem._Phys._2014_14123_p.23411416_MY_Krasno_D-D.pdf | 982,8 КБ | 20 декабря 2014 [Sergey.Krasnoshchekov] |