The Evaluation of the Hybrid One-Center Integrals Used in the Semiempirical NDDO-Type Methods for d-Elements from Spectra | Sciact - CRIS-system of Boreskov Institute of Catalysis

The Evaluation of the Hybrid One-Center Integrals Used in the Semiempirical NDDO-Type Methods for d-Elements from Spectra Full article

Journal

International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X

Output data

Year: 1992, Volume: 42, Number: 3, Pages: 439-444 Pages count : 6 DOI: 10.1002/qua.560420306

Authors

Zilberberg I.L. ¹ , Filatov M.J. ¹ , Zhidomirov G.M. ¹

Affiliations

1	Institute of Catalysis

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.

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 ANCAN OpenAlex

Submitted:	Feb 27, 1991
Accepted:	Aug 23, 1991
Published print:	May 5, 1992
Published online:	Oct 19, 2004

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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