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An analysis of stationary points on the (HF)(n) potential surfaces (n <= 6) predicted by the diatomics-in-ionic-systems modelстатья
Информация о цитировании статьи получена из
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Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Grigorenko B.L., Moskovsky A.A., Nemukhin A.V.
- Журнал: Journal of Molecular Structure: THEOCHEM
- Том: 498
- Год издания: 2000
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 47
- Последняя страница: 60
- DOI: 10.1016/S0166-1280(99)00211-0
- Аннотация: The lowest energy stationary points on the potential energy surfaces of the hydrogen fluoride clusters (HF), (4 less than or equal to n less than or equal to 6) predicted by the semiempirical diatomics-in-ionic-systeins (DIIS) approach are verified by using ab initio MP2/aug-cc-pVDZ, MP2/6-311+G** and hybrid B3LYP/6-311+G** calculations. The results are also compared with the predictions of the polarizable mechanics model [Hodges et al., J. Phys. Chem. A, 102 (1998) 2455]. It is concluded that the DIIS scheme which is an inexpensive tool to scan large areas of potential energy surfaces may serve as a guide for the search of global and local minima points, with a reliability competitive to other approaches in the theory of intermolecular interactions. (C) 2000 Elsevier Science B.V. All rights reserved.
- Добавил в систему: Григоренко Белла Людвиговна