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Effect of structural relaxation on the binding energy in a molecular complex. The role of relaxation in the formation of intermediate for nucleophilic reactions of carbonyl compoundsстатья
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: 29 апреля 2021 г.
- Автор: Isaev Alexander N.
- Журнал: Journal of Molecular Structure: THEOCHEM
- Том: 490
- Номер: 1
- Год издания: 1999
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 249
- Последняя страница: 262
- DOI: 10.1016/S0166-1280(99)00100-1
- Аннотация: The problem of a change in the geometry of interacting molecules, based on harmonic approximation, is considered here, to describe the effect of structural relaxation in the formation of a molecular complex on the binding energy. The correlation between the relaxation and deformation energies found earlier was analyzed with the use of an harmonic model of a molecular complex. To verify the correlation, calculations on the molecular complexes of different kinds were carried out using ab initio and semiempirical AM1 quantum chemical methods. The effect of structural relaxation on the properties of the potential energy surface for reactions of nucleophilic addition to carbonyl compounds is discussed.
- Добавил в систему: Исаев Александр Николаевич