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The evaluation of the hybrid one‐center integrals used in the semiempirical NDDO ‐type methods for d ‐elements from spectra
Author(s) -
Zilberberg I. L.,
Filatov M. J.,
Zhidomirov G. M.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420306
Subject(s) - atomic orbital , type (biology) , slater integrals , spectral line , center (category theory) , chemistry , computational chemistry , physics , atomic physics , quantum mechanics , crystallography , electron , ecology , biology
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 ) R k ( abcd ) with different radial functions. The SCP s from atomic spectra are evaluated by taking into account configurational interaction ( CI ). As an example, the R 1 ( sdpp ), R 2 ( sdpp ), and R 2 ( sddd ) SCP s 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.