High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species

High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species

In this work, a series of potential energy surfaces (PESs) of S2O was constructed in order to get the most accurate ab initio band origins of this massive molecule. The convergence of the coupled cluster energies with respect to both basis set size [aug-cc-pCVXZ, X = T, Q, 5, and 6] and the order of...

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Библиографическая информация
Опубликовано в: :	Chemical physics letters Vol. 811. P. 140216 (1-7)
Другие авторы:	Egorov, Oleg V., Rey, Michaël, Kochanov, Roman V., Nikitin, Andrei V., Tyuterev, Vladimir G.
Формат:	Статья в журнале
Язык:	English
Предметы:	оксид серы поверхность потенциальной энергии основное состояние изотопные разновидности статьи в журналах
Online-ссылка:	http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001010899 Перейти в каталог НБ ТГУ

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