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A Bond Path and An Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions. Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl) Piotr Dem'yanov, Pavel Polestshukстатья
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: 18 июля 2013 г.
- Авторы: Dem'yanov P., Polestshuk P.
- Журнал: Chemistry - A European Journal
- Том: 18
- Номер: 16
- Год издания: 2012
- Издательство: John Wiley & Sons Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 4982
- Последняя страница: 4993
- DOI: 10.1002/chem.201101863
- Аннотация: Interactions in dimers of model alkali metal derivatives M2X2 (M=Li or Na or K; X=H or F, Cl, OH) are studied in the frame of the QTAIM using the interacting quantum atoms approach (IQA). Contrary to opinion prevalent in QTAIM studies, the interaction between two anions linked by a bond path is demonstrated to be strongly repulsive. One may therefore say that a bond path does not necessarily indicate bonding interactions. The interactions between two anions or two cations that are not linked by a bond path are also strongly repulsive. The repulsive anion-anion and cation-cation interactions are outweighed by much stronger attractive anion-cation interactions, and the model molecules are therefore in a stable state. The attractive Ehrenfest forces (calculated in the frame of the QTAIM) acting across interatomic surfaces shared by anions in the dimers do not reflect the repulsive interactions between anions. Probable reasons of this disagreement are discussed. The force exerted on the nucleus and the electrons of a particular atom by the nucleus and the electrons of any another atom in question is proposed. It is assumed that this force un-ambiguously exposes whether basins of two atoms are attracted or repelled by each other in a polyatomic molecule.
- Добавил в систему: Демьянов Петр Игнатьевич