CNDO-S2 - a Semiempirical SCF MO Method for Transition Metal Organometallics Научная публикация
Журнал |
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
ISSN: 0040-5744 |
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Вых. Данные | Год: 1987, Том: 72, Номер: 3, Страницы: 211-222 Страниц : 12 DOI: 10.1007/BF00527664 | ||
Ключевые слова | S2 terms in CNDO, Transition metal compounds | ||
Авторы |
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Организации |
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Реферат:
A new semiempirical SCF MO procedure available for prediction of the transition metal compounds energy and geometry is developed. The procedure takes an explicit account of the orthogonality of the basis set in the calculation of the core-Hamiltonian elements. A new formula for the resonance integral used in CNDO-S2 gives a physically correct treatment of diffuse orbital-localized orbital interaction. The parametrization for atoms H, C, N, O and Ni is presented, with one-center empirical parameters only used. The results of CNDO-S2 energy and geometry calculations performed for a number of organic compounds and some nickelorganics are compared with the experimental data. The average absolute errors for the binding energies of organic compounds and nickel complexes are 6.6 kcal/mol and 9.3 kcal/mol respectively.
Библиографическая ссылка:
Filatov M.J.
, Gritsenko O.V.
, Zhidomirov G.M.
CNDO-S2 - a Semiempirical SCF MO Method for Transition Metal Organometallics
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 1987. V.72. N3. P.211-222. DOI: 10.1007/BF00527664 WOS Scopus РИНЦ
CNDO-S2 - a Semiempirical SCF MO Method for Transition Metal Organometallics
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 1987. V.72. N3. P.211-222. DOI: 10.1007/BF00527664 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 19 дек. 1986 г. |
Принята к публикации: | 28 апр. 1987 г. |
Опубликована в печати: | 1 окт. 1987 г. |
Идентификаторы БД:
Web of science | WOS:A1987K477300004 |
Scopus | 2-s2.0-0039593351 |
РИНЦ | 41798945 |
Chemical Abstracts | 1988:473625 |
Chemical Abstracts (print) | 109:73625 |
OpenAlex | W2759138994 |