THEORETICAL-STUDIES OF MOLECULAR-CONFORMATION - DERIVATION OF AN ADDITIVE PROCEDURE FOR THE COMPUTATION OF INTRAMOLECULAR INTERACTION ENERGIES - COMPARISON WITH ABINITIO SCF COMPUTATIONS

被引：145

作者：

GRESH, N

CLAVERIE, P

PULLMAN, A

机构：

来源：

THEORETICA CHIMICA ACTA | 1984年 / 66卷 / 01期

关键词：

D O I：

10.1007/BF00577135

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：1 / 20

页数：20

共 34 条

[1]

[Anonymous], CONFORMATIONAL PROPE

[2] CONFORMATION ANALYSIS OF SMALL MOLECULES WITH PCILO METHODS [J].

BENDL, J ;

PRETSCH, E .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (04) :580-587

[3] STRUCTURAL CHEMISTRY OF CHOLINERGIC NEURAL TRANSMISSION SYSTEMS .1. QUAMTUM THEORETICAL STUDY OF MOLECULAR ELECTRONIC STRUCTURE OF ACETYLCHOLINE [J].

BEVERIDGE, DL ;

RADNA, RJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (15) :3759-+

[4] ABINITIO CALCULATIONS OF THE ROTATIONAL POTENTIAL FUNCTIONS FOR PROPANOL AND ETHYL METHYL-ETHER [J].

BURKERT, U .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1980, 1 (03) :285-287

[5] THEORETICAL EVALUATION OF INTERMOLECULAR INTERACTION ENERGY OF A CRYSTAL - APPLICATION TO ANALYSIS OF CRYSTAL GEOMETRY [J].

CAILLET, J ;

CLAVERIE, P .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1975, 31 (JUL1) :448-461

[6]

Claverie P., 1978, INTERMOLECULAR INTER

[7] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].

CLEMENTI, E ;

RAIMONDI, DL .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&

[8] THE CALCULATION OF MOLECULAR ELECTROSTATIC POTENTIAL FROM A MULTIPOLE EXPANSION BASED ON LOCALIZED ORBITALS AND DEVELOPED AT THEIR CENTROIDS - ACCURACY AND APPLICABILITY FOR MACROMOLECULAR COMPUTATIONS [J].

ETCHEBEST, C ;

LAVERY, R ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1982, 62 (01) :17-28

[9] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - ELECTRONIC AND GEOMETRIC CHARACTERIZATION OF ACETYLCHOLINE [J].

GENSON, DW ;

CHRISTOFFERSEN, RE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (02) :362-368

[10]

GORENSTEIN DG, 1977, J AM CHEM SOC, V99, P672, DOI 10.1021/ja00445a002

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