On Some Ways of Modifying Semiempirical Quantum Chemical Methods Научная публикация
| Конференция |
International workshop on electronic structure methods for truly large systems: moving the frontiers in quantum chemistry 01-07 авг. 1994 , Braunlage |
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| Журнал |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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| Вых. Данные | Год: 1996, Том: 58, Номер: 2, Страницы: 175-184 Страниц : 10 DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V | ||
| Ключевые слова | SCF-MO METHOD; TRANSITION-METAL ORGANOMETALLICS; HYDROGEN-BONDS; MNDO CALCULATIONS; GROUND-STATES; COMPLEXES; ENERGY; PROTON; MODEL; APPROXIMATIONS | ||
| Авторы |
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| Организации |
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Информация о финансировании (1)
| 1 | International Science Foundation | RBH000 |
Реферат:
The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are presented. An extended NDDO approximation has been developed. This scheme includes explicit symmetric orthogonalization of the core Hamiltonian and the use of Hellmann's effective core potential for core-electron interaction.
Библиографическая ссылка:
Zhidomirov G.M.
, Zhanpeisov N.U.
, Zilberberg I.L.
, Yudanov I.V.
On Some Ways of Modifying Semiempirical Quantum Chemical Methods
International Journal of Quantum Chemistry. 1996. V.58. N2. P.175-184. DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V WOS Scopus РИНЦ CAPlusCA OpenAlex
On Some Ways of Modifying Semiempirical Quantum Chemical Methods
International Journal of Quantum Chemistry. 1996. V.58. N2. P.175-184. DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 29 нояб. 1994 г. |
| Принята к публикации: | 21 мар. 1995 г. |
| Опубликована в печати: | 15 апр. 1996 г. |
| Опубликована online: | 6 дек. 1998 г. |
Идентификаторы БД:
| Web of science: | WOS:A1996UB73600007 |
| Scopus: | 2-s2.0-0006502579 |
| РИНЦ: | 13224106 |
| Chemical Abstracts: | 1996:182746 |
| Chemical Abstracts (print): | 124:270764 |
| OpenAlex: | W2022203042 |