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CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): Retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitionsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 27 мая 2015 г.
- Авторы: Buryak I., Lokshtanov S., Vigasin A.
- Журнал: Journal of Chemical Physics
- Том: 137
- Год издания: 2012
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 114308
- Последняя страница: 114308
- DOI: 10.1063/1.4753420
- Аннотация: The present work aims at ab initio characterization of the integrated intensity temperature variation of collision-induced absorption (CIA) in N2–H2(D2). Global fits of potential energy surface (PES) and induced dipole moment surface (IDS) were made on the basis of CCSD(T) (coupled cluster with single and double and perturbative triple excitations) calculations with aug-cc-pV(T,Q)Z basis sets. Basis set superposition error correction and extrapolation to complete basis set (CBS) limit techniques were applied to both energy and dipole moment. Classical second cross virial coefficient calculations accounting for the first quantum correction were employed to prove the quality of the obtained PES. The CIA temperature dependence was found in satisfactory agreement with available experimental data.
- Добавил в систему: Буряк Илья Алексеевич