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Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields\ast\astстатья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 27 июля 2022 г.
- Авторы: Shteingolts Sergey A., Stash Adam I., Tsirelson Vladimir G., Fayzullin Robert R.
- Журнал: Chemistry - A European Journal
- Год издания: 2022
- Издательство: John Wiley & Sons Ltd.
- Местоположение издательства: United Kingdom
- Номер статьи: e202200985
- DOI: 10.1002/chem.202200985
- Аннотация: Intricate behaviour of one-electron potentials from the Euler equation for electron density and corresponding gradient force fields in crystals was studied. Channels of locally enhanced kinetic potential and corresponding saddle Lagrange points were found between chemically bonded atoms. Superposition of electrostatic fesðrÞ and kinetic fkðrÞ potentials and electron density 1ðrÞ allowed partitioning any molecules and crystals into atomic 1- and potential-based f-basins; fk-basins explicitly account for the electron exchange effect, which is missed for fes-ones. Phenomena of interatomic charge transfer and related electron exchange were explained in terms of space gaps between zero-flux surfaces of 1- and f-basins. The gap between fes- and 1-basins represents the charge transfer, while the gap between fk- and 1-basins is a real-space manifestation of sharing the transferred electrons caused by the static exchange and kinetic effects as a response against the electron transfer. The regularity describing relative positions of 1-, fes-, and fk- basin boundaries between interacting atoms was proposed. The position of fk-boundary between fes- and 1-ones within an electron occupier atom determines the extent of transferred electron sharing. The stronger an H···O hydrogen bond is, the deeper hydrogen atom’s fk-basin penetrates oxygen atom’s 1-basin, while for covalent bonds a fk-boundary closely approaches a fes-one indicating almost complete sharing of the transferred electrons. In the case of ionic bonds, the same region corresponds to electron pairing within the 1-basin of an electron occupier atom.
- Добавил в систему: Сташ Адам Игаркович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | 2022_Chem._Eur._J._28_48_e202200985.pdf | 7,8 МБ | 13 декабря 2022 [adam_stash] | |
| 2. | Экспертное заключение | ekspertnoe_zaklyuchenie_Chemistry_A_European_J_-_2022.pdf | 1,9 МБ | 13 декабря 2022 [adam_stash] | |
| 3. | Полный текст | Chemistry_A_European_J_-_2022_-_Shteingolts.pdf | 8,0 МБ | 20 июля 2022 [adam_stash] |