GENERAL ANALYTIC PROCEDURE FOR CALCULATING 2-CENTER INTEGRALS INVOLVING THE ONE-ELECTRON DIPOLAR COUPLING OPERATOR AND SLATER ATOMIC ORBITALS

被引：8
作者：
EDWARDS, SA [1 ]
GOTTLIEB, HPW [1 ]
DODDRELL, DM [1 ]
机构：
[1] GRIFFITH UNIV, SCH SCI, NATHAN 4111, Qld, AUSTRALIA
来源：
MOLECULAR PHYSICS | 1979年 / 38卷 / 04期
关键词：
D O I：
10.1080/00268977900102311
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Analytic expressions are derived for the hybrid-type two-centre matrix elements of the one-electron dipolar coupling operator between Slater atomic orbitals. The method used is of wide applicability. The matrix elements of interest are written in terms of a generalized form of overlap integral. The overlap integrals are evaluated using the convolution theorem/contour integration technique. Computational results are discussed and times given. © 1979 Taylor & Francis Ltd.
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页码：1147 / 1164
页数：18
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[41]   MULTICENTER ONE-ELECTRON INTEGRALS WITH SLATER FUNCTIONS OF THE OPERATOR R(L+2K)Y(L,M)(R) [J].
MASLOV, IV ;
NIUKKANEN, AV .
JOURNAL OF STRUCTURAL CHEMISTRY, 1994, 35 (02) :263-264
[42]   APPLICATION OF LAGUERRE-POLYNOMIALS TO EVALUATION OF 2-CENTER, 2-ELECTRON AND 3-ELECTRON INTEGRALS IN THE BASIS OF SLATER-TYPE ORBITALS - ALGORITHM AND NUMERICAL RESULTS [J].
BUDZINSKI, J ;
FIRSZT, M ;
WOZNICKI, W .
ACTA PHYSICA POLONICA A, 1994, 86 (06) :883-894
[43]   FORMULAS FOR ONE- AND 2-CENTER MOMENT INTEGRALS BETWEEN SLATER TYPE S P-ORBITALS WITH INTEGER EFFECTIVE PRINCIPAL QUANTUM NUMBERS OF 1 TO 5 [J].
SUZUKI, M ;
NIHEI, Y ;
KAMADA, H .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1969, 42 (02) :323-+
[44]   APPLICATIONS OF FOURIER-TRANSFORMS IN MOLECULAR-ORBITAL THEORY - CALCULATION OF OPTICAL-PROPERTIES AND TABLES OF 2-CENTER ONE-ELECTRON INTEGRALS [J].
AVERY, J ;
COOK, M .
THEORETICA CHIMICA ACTA, 1974, 35 (02) :99-111
[45]   CALCULATION OF ONE-ELECTRON AND 2-ELECTRON INTEGRALS OF TAU(MU-1E-CHI-TAU) [S-NU-SIGMA(THETA,PHI)/Y-NU-SIGMA(THETA,PHI) BETWEEN SLATER TYPE ORBITALS [J].
GUSEINOV, II ;
MURSALOV, TM ;
PASHAEV, FG ;
MAMEDOV, BA ;
ALLAKHVERDIEV, NA .
JOURNAL OF STRUCTURAL CHEMISTRY, 1989, 30 (02) :334-336
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