Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points Научная публикация
| Журнал |
Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285 |
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| Вых. Данные | Год: 2024, Том: 73, Номер: 1, Страницы: 110-116 Страниц : 7 DOI: 10.1007/s11172-024-4122-0 | ||
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Реферат:
The possibility to estimate the electron population of Bader’s interatomic surfaces using the electron density function values at the (3, −1) critical points is discussed taking the results of quantum chemical calculations of three model sets of isolated atomic aggregates as examples. A relevant method based on the approximation of normal distribution of the electron density over the interatomic surface is proposed and verified. The range of applicability of this approximation is considered using the results of calculations for a new model set.
Библиографическая ссылка:
Ananyev I.V.
, Fershtat L.L.
Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points
Russian Chemical Bulletin. 2024. V.73. N1. P.110-116. DOI: 10.1007/s11172-024-4122-0 WOS Scopus OpenAlex
Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points
Russian Chemical Bulletin. 2024. V.73. N1. P.110-116. DOI: 10.1007/s11172-024-4122-0 WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:001175187400005 |
| Scopus: | 2-s2.0-85186425051 |
| OpenAlex: | W4392250227 |