ON THE TRANSFERABILITY OF FOCK MATRIX-ELEMENTS

被引：6

作者：

DUKE, BJ ^{[1
]}

OLEARY, B ^{[1
]}

机构：

[1] UNIV ALABAMA,DEPT CHEM,BIRMINGHAM,AL 35294

来源：

THEORETICA CHIMICA ACTA | 1983年 / 62卷 / 03期

关键词：

D O I：

10.1007/BF00548837

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：

引用

页码：223 / 244

页数：22

共 45 条

[1]

ANDRE JM, 1979, INT J QUANTUM CHEM, V13, P283

[2]

BAN MI, 1979, ACTA PHYS CHEM, V25, P113

[3] MOLECULAR ORBITALS FOR BORON HYDRIDES PARAMETRIZED FROM SCF MODEL CALCULATIONS [J].

BOER, FP ;

NEWTON, MD ;

LIPSCOMB, WN .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) :2361-&

[4] A NON-EMPIRICAL EFFECTIVE HAMILTONIAN TECHNIQUE FOR POLYMERS - APPLICATION TO POLYACETYLENE AND POLYDIACETYLENE [J].

BREDAS, JL ;

CHANCE, RR ;

SILBEY, R ;

NICOLAS, G ;

DURAND, P .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :255-267

[5]

BREDAS JL, 1980, LECTURE NOTES PHYSIC, V113, P92

[6]

CLARISSE F, 1976, B SOC CHIM BELG, V85, P375

[7] SIMULATED AB-INITIO MOLECULAR-ORBITAL TECHNIQUE .6. OPEN-SHELL RADICALS IN SPIN RESTRICTED FORMALISM [J].

COLLINS, MPS ;

DUKE, BJ ;

EILERS, JE ;

OLEARY, B .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (04) :629-642

[8] USE OF LOCALIZED ORBITALS IN THEORETICAL STUDY OF MOLECULES .1. SATURATED-HYDROCARBONS [J].

DEGAND, P ;

LEROY, G ;

PEETERS, D .

THEORETICA CHIMICA ACTA, 1973, 30 (03) :243-256

[9] MULTIPOLE EXPANSION IN TIGHT-BINDING HARTREE-FOCK CALCULATIONS FOR INFINITE-MODEL POLYMERS [J].

DELHALLE, J ;

PIELA, L ;

BREDAS, JL ;

ANDRE, JM .

PHYSICAL REVIEW B, 1980, 22 (12) :6254-6267

[10] LINEAR COMBINATION OF LOCALIZED ORBITALS METHODS (LCLO) FOR POLYMERS .1. POLYETHYLENE [J].

DELHALLE, J ;

ANDRE, JM ;

DELHALLE, S ;

PIVONTMALHERBE, C .

THEORETICA CHIMICA ACTA, 1977, 43 (03) :215-225

← 1 2 3 4 5 →