The Evaluation of the Hybrid One-Center Integrals Used in the Semiempirical NDDO-Type Methods for d-Elements from Spectra Full article
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International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Output data | Year: 1992, Volume: 42, Number: 3, Pages: 439-444 Pages count : 6 DOI: 10.1002/qua.560420306 | ||
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Abstract:
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.
Cite:
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
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
Dates:
Submitted: | Feb 27, 1991 |
Accepted: | Aug 23, 1991 |
Published print: | May 5, 1992 |
Published online: | Oct 19, 2004 |
Identifiers:
Web of science | WOS:A1992HK10300005 |
Scopus | 2-s2.0-84987141285 |
Elibrary | 31015191 |
Chemical Abstracts | 1992:201535 |
Chemical Abstracts (print) | 116:201535 |
OpenAlex | W2016449197 |
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