LOCAL POLARIZABILITIES IN MOLECULES, BASED ON ABINITIO HARTREE-FOCK CALCULATIONS

被引：68

作者：

KARLSTROM, G

机构：

来源：

THEORETICA CHIMICA ACTA | 1982年 / 60卷 / 06期

关键词：

D O I：

10.1007/BF00549609

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：535 / 541

页数：7

共 11 条

[1] PERTURBATION THEORIES FOR CALCULATION OF MOLECULAR INTERACTION ENERGIES .2. APPLICATION TO H+2 [J].

CHIPMAN, DM ;

HIRSCHFE.JO .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (06) :2838-2857

[2] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[3] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[4] VARIATION-PERTURBATION TREATMENT OF HYDROGEN-BOND BETWEEN WATER MOLECULES [J].

JEZIORSKI, B ;

VANHEMERT, M .

MOLECULAR PHYSICS, 1976, 31 (03) :713-729

[5]

JONSSON B, 1981, J CHEM PHYS, V74, P2896, DOI 10.1063/1.441409

[6] A NEW METHOD FOR APPROXIMATE ESTIMATES OF THE DISPERSION INTERACTION BETWEEN 2 MOLECULES [J].

KARLSTROM, G .

THEORETICA CHIMICA ACTA, 1980, 55 (03) :233-241

[7] THEORY OF HYDROGEN BOND - AB-INITIO CALCULATIONS ON HYDROGEN FLUORIDE DIMER AND MIXED WATER-HYDROGEN FLUORIDE DIMER [J].

KOLLMAN, PA ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5085-&

[8] POSSIBLE IMPROVEMENTS OF THE INTERACTION ENERGY CALCULATED USING MINIMAL BASIS SETS [J].

KOLOS, W .

THEORETICA CHIMICA ACTA, 1979, 51 (03) :219-240

[9]

LEFEVRE CG, 1955, REV PURE APPL CHEM, V5, P261

[10] MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS .3. C=O H-O HYDROGEN BOND IN H2CO H2O AND H2CO 2H2O [J].

MOROKUMA, K .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (03) :1236-&

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