The Evaluation of the Hybrid One-Center Integrals Used in the Semiempirical NDDO-Type Methods for d-Elements from Spectra Научная публикация
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International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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| Вых. Данные | Год: 1992, Том: 42, Номер: 3, Страницы: 439-444 Страниц : 6 DOI: 10.1002/qua.560420306 | ||
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Реферат:
For semiempirical SCF MO methods based on the NDDO assumption, the so-called one-center hybrid integrals of the type (ab/cd) are required. These integrals are expressed in terms of the Slater–Condon parameters (SCP) Rk(abcd) with different radial functions. The SCPs from atomic spectra are evaluated by taking into account configurational interaction (CI). As an example, the R1(sdpp), R2(sdpp), and R2(sddd) SCPs for Ti I, Ti II, and Ti III have been evaluated and the values of these parameters are compared with those calculated with Slater-type orbitals.
Библиографическая ссылка:
Zilberberg I.L.
, Filatov M.J.
, Zhidomirov G.M.
The Evaluation of the Hybrid One-Center Integrals Used in the Semiempirical NDDO-Type Methods for d-Elements from Spectra
International Journal of Quantum Chemistry. 1992. V.42. N3. P.439-444. DOI: 10.1002/qua.560420306 WOS Scopus РИНЦ CAPlusCA OpenAlex
The Evaluation of the Hybrid One-Center Integrals Used in the Semiempirical NDDO-Type Methods for d-Elements from Spectra
International Journal of Quantum Chemistry. 1992. V.42. N3. P.439-444. DOI: 10.1002/qua.560420306 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 27 февр. 1991 г. |
| Принята к публикации: | 23 авг. 1991 г. |
| Опубликована в печати: | 5 мая 1992 г. |
| Опубликована online: | 19 окт. 2004 г. |
Идентификаторы БД:
| Web of science: | WOS:A1992HK10300005 |
| Scopus: | 2-s2.0-84987141285 |
| РИНЦ: | 31015191 |
| Chemical Abstracts: | 1992:201535 |
| Chemical Abstracts (print): | 116:201535 |
| OpenAlex: | W2016449197 |
Цитирование в БД:
Пока нет цитирований