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.

引用

页码：1147 / 1164

页数：18

共 45 条

[21] UNIFIED ANALYTICAL TREATMENT OF ONE-ELECTRON AND 2-ELECTRON MULTICENTER INTEGRALS WITH SLATER-TYPE ORBITALS
GUSEINOV, II
PHYSICAL REVIEW A, 1988, 37 (07): : 2314 - 2317
[22] SPHERICALLY SYMMETRICAL PROPERTIES OF 2-CENTER OVERLAP INTEGRALS OVER ARBITRARY ATOMIC ORBITALS AND TRANSLATION COEFFICIENTS FOR SLATER-TYPE ORBITALS
GUSEINOV, II
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 343 : 173 - 176
[23] Unified analytical treatment of one-electron two-center integrals with noninteger n Slater-type orbitals
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Baba-Ahmed, A
THEORETICAL CHEMISTRY ACCOUNTS, 2000, 103 (06) : 463 - 468
[24] ANALYTICAL CALCULATION OF ONE-CENTER 2-ELECTRON INTEGRALS WITH ORBITALS OF THE SLATER TYPE
GUSEINOV, II
JOURNAL OF STRUCTURAL CHEMISTRY, 1978, 19 (03) : 460 - 461
[25] Unified analytical treatment of one-electron two-center integrals with noninteger n Slater-type orbitals
Sidi Mohamed Mekelleche
Abdellatif Baba-Ahmed
Theoretical Chemistry Accounts, 2000, 103 : 463 - 468
[26] ANALYTICAL SOLUTION OF MOLECULAR 3-CENTER ONE-ELECTRON INTEGRALS OVER SLATER-TYPE ATOMIC ORBITALS AND REGULAR SOLID SPHERICAL HARMONICS
STEINBORN, EO
THEORETICA CHIMICA ACTA, 1974, 34 (04): : 251 - 262
[27] ANALYTICAL EVALUATION FOR SOME OF ONE-CENTER AND 2-CENTER SPIN-SPIN INTEGRALS OVER SLATER-TYPE ORBITALS
GUSEINOV, II
IMAMOV, EM
IZVESTIYA AKADEMII NAUK AZERBAIDZHANSKOI SSR SERIYA FIZIKO-TEKHNICHESKIKH I MATEMATICHESKIKH NAUK, 1979, (01): : 45 - 49
[28] ANALYTICAL EVALUATION OF 2-CENTRE COULOMB, HYBRID AND ONE-ELECTRON INTEGRALS FOR SLATER-TYPE ORBITALS
GUSEINOV, II
JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1970, 3 (11): : 1399 - &
[29] CALCULATION OF THE ONE-ELECTRON 2-CENTER INTEGRALS WITH STOS USING RECURRENCE-BASED ALGORITHMS
RICO, JF
LOPEZ, R
RAMIREZ, G
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1988, 9 (07) : 790 - 797
[30] THE QUANTUM-MECHANICAL CALCULATION OF ONE-ELECTRON PROPERTIES .2. ONE-CENTER AND 2-CENTER MOMENT INTEGRALS
KUPPERMANN, A
KARPLUS, M
ISAACSON, LM
ZEITSCHRIFT FUR NATURFORSCHUNG PART A-ASTROPHYSIK PHYSIK UND PHYSIKALISCHE CHEMIE, 1959, 14 (04): : 311 - 318

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