AN APPROXIMATE AB-INITIO THEORY OF LARGE MOLECULAR-SYSTEMS

被引：6

作者：

DAS, GP

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1988年 / 147卷 / 06期

关键词：

D O I：

10.1016/0009-2614(88)80274-4

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：591 / 596

页数：6

共 9 条

[1] Ab initio calculations on large molecules using molecular fragments. Preliminary investigations [J].

Christoffersen, Ralph E. ;

Maggiora, Gerald M. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (06) :419-423

[2]

CHRISTOFFERSEN RE, 1972, ADV QUANTUM CHEM, V6, P333

[3] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - UNRESTRICTED HARTREE-FOCK CALCULATIONS ON LOW-LYING STATES OF FORMALDEHYDE AND ITS RADICAL IONS [J].

DAVIS, TD ;

MAGGIORA, GM ;

CHRISTOFFERSEN, RE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (26) :7878-7887

[4]

DIMER S, 1970, THEORET CHIM ACTA, V18, P86

[5]

HAY PJ, 1985, J CHEM PHYS, V82, P274

[6] ELECTROSTATIC MOLECULAR POTENTIALS IN HYDROGEN-BONDED SYSTEMS [J].

PULLMAN, A ;

BERTHOD, H .

THEORETICA CHIMICA ACTA, 1978, 48 (04) :269-277

[7] ELECTRONIC-STRUCTURE, ELECTRON-DENSITY, ELECTRIC-FIELD GRADIENT-TENSOR, MAGNETIC SUSCEPTIBILITY-TENSOR AND G-TENSOR OF K3FE(CN)6 [J].

RESCHKE, R ;

TRAUTWEIN, A ;

HARRIS, FE ;

DATE, SK .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1979, 12 (02) :176-186

[8] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - MODEL PEPTIDE STUDIES [J].

SHIPMAN, LL ;

CHRISTOFFERSEN, RE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (05) :1408-1416

[9] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - POLYPEPTIDES OF GLYCINE [J].

SHIPMAN, LL ;

CHRISTOFFERSEN, RE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (14) :4733-4744

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