PCILO CALCULATION OF INTERMOLECULAR ENERGIES - WATER DIMER

被引：24

作者：

SPURLING, TH

SNOOK, IK

机构：

[1] CSIRO,DIV APPL ORG CHEM,MELBOURNE 3001,AUSTRALIA

[2] ROY MELBOURNE INST TECHNOL,DEPT APPL PHYS,MELBOURNE 3000,AUSTRALIA

来源：

CHEMICAL PHYSICS LETTERS | 1975年 / 32卷 / 01期

关键词：

D O I：

10.1016/0009-2614(75)85191-8

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：159 / 162

页数：4

共 14 条

[1] THEORIES OF LIQUIDS [J].

BARKER, JA ;

HENDERSON, D .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1972, 23 :439-+

[2] PERTURBATIVE AB-INITIO CALCULATIONS OF INTERMOLECULAR ENERGIES .3. WATER DIMER [J].

DAUDEY, JP .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :29-43

[3] SCF-MO-LCGO STUDIES ON HYDROGEN BONDING - WATER DIMER [J].

DIERCKSEN, GH .

THEORETICA CHIMICA ACTA, 1971, 21 (04) :335-+

[4] LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .I. PERTURBATION CALCULATION OF GROUND STATE ENERGY [J].

DINER, S ;

MALRIEU, JP ;

CLAVERIE, P .

THEORETICA CHIMICA ACTA, 1969, 13 (01) :1-&

[5] LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .3. ENERGY UP TO THIRD-ORDER IN ZERO-DIFFERENTIAL OVERLAP APPROXIMATION . APPLICATION TO SIGMA-ELECTRON SYSTEMS [J].

DINER, S ;

MALRIEU, JP ;

JORDAN, F ;

GILBERT, M .

THEORETICA CHIMICA ACTA, 1969, 15 (02) :100-&

[6] LOCALIZED ORBITAL STUDIES OF HYDROGEN-BONDING - GENERAL APPROACH AND APPLICATIONS TO WATER, FORMIC-ACID, AND PYRUVIC ACID [J].

GORDON, MS ;

TALLMAN, DE .

CHEMICAL PHYSICS LETTERS, 1972, 17 (03) :385-392

[7] FAILURE OF CNDO/2 METHOD TO PREDICT BARRIERS AND CONFORMATIONS IN SOME CONJUGATED SYSTEMS [J].

GROPEN, O ;

SEIP, HM .

CHEMICAL PHYSICS LETTERS, 1971, 11 (04) :445-&

[8] STUDY OF STRUCTURE OF MOLECULAR COMPLEXES .6. DIMERS AND SMALL CLUSTERS OF WATER MOLECULES IN HARTREE-FOCK APPROXIMATION [J].

KISTENMA.H ;

LIE, GC ;

POPKIE, H ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (02) :546-561

[9] THEORY OF HYDROGEN-BOND [J].

KOLLMAN, PA ;

ALLEN, LC .

CHEMICAL REVIEWS, 1972, 72 (03) :283-&

[10] LOCALIZED ORBITALS IN HYDROGEN-BONDED SYSTEMS [J].

LINDNER, P ;

SABIN, JR .

CHEMICAL PHYSICS LETTERS, 1974, 27 (02) :214-220

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