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Direct-potential-fit analyses yield improved empirical potentials for the ground XΣg+1 state of Be2статья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 27 мая 2015 г.
- Авторы: Meshkov Vladimir V., Stolyarov Andrey V., Heaven Michael C., Carl Haugen, LeRoy Robert J.
- Журнал: Journal of Chemical Physics
- Том: 140
- Номер: 6
- Год издания: 2014
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 064315
- DOI: 10.1063/1.4864355
- Аннотация: We have performed new direct-potential-fit (DPF) analyses of the rotationally resolved AΠu1(v′=2,3;J′=1,2)→XΣg+1(v″∈[0,11];J″∈[0,3]) stimulated emission pumping spectra of Be2 [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science324, 1548 (2009)] using two quite different analytical potential energy functions that incorporate the correct theoretically known long-range behaviour in different ways. These functions are: the damped Morse/long-range potential [R. J. Le Roy, C. C. Haugen, J. Tao, and H. Li, Mol. Phys.109, 435 (2011)], and the Chebyshev polynomial expansion potential [L. Busevica, I. Klincare, O. Nikolayeva, M. Tamanis, R. Ferber, V. V. Meshkov, E. A. Pazyuk, and A. V. Stolyarov, J. Chem. Phys.134, 104307 (2011)]. In contrast with the expanded Morse oscillator potential determined in the original DPF analysis of Merritt et al. [Science324, 1548 (2009)], both of these functions unambiguously support the existence of the v″ = 11 last vibrational levels which is bound by only ∼0.5 cm−1, and they give equivalent, essentially exact predictions for this level when using the original data set which ended at v″ = 10. These empirical potentials predict an equilibrium distance of r e = 2.445(5) Å and a well depth of De=934.9(0.4) cm−1, values which agree (within the uncertainties) with the best ab initio estimates of 2.444(10) Å and 935(10) cm−1, respectively [J. Koput, Phys. Chem. Chem. Phys.13, 20311 (2011)].
- Добавил в систему: Мешков Владимир Владимирович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | Статья | 1.4864355.pdf | 487,8 КБ | 29 марта 2014 [vladimir] |