WATER WATER INTERACTION POTENTIAL - AN APPROXIMATION OF THE ELECTRON CORRELATION CONTRIBUTION BY A FUNCTIONAL OF THE SCF DENSITY-MATRIX

被引：123

作者：

CARRAVETTA, V ^{[1
]}

CLEMENTI, E ^{[1
]}

机构：

[1] IBM CORP, DEPT 48BMS428, KINGSTON, NY 12401 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 06期

关键词：

D O I：

10.1063/1.447973

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：2646 / 2651

页数：6

共 28 条

[11]

DETRICH JH, INT J QUANTUM CHEM

[12] SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J].

DIERCKSEN, GHF ;

KRAEMER, WP ;

ROOS, BO .

THEORETICA CHIMICA ACTA, 1975, 36 (04) :249-274

[13] MICROWAVE-SPECTRUM AND STRUCTURE OF HYDROGEN-BONDED WATER DIMER [J].

DYKE, TR ;

MUENTER, JS .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2929-2930

[14]

Egelstaff P. A., 1967, INTRO LIQUID STATE, V2nd

[15] ROTATION-VIBRATION SPECTRA OF DEUTERATED WATER VAPOR [J].

GAILAR, N ;

PLYLER, EK .

JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (06) :1139-1165

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

JEZIORSKI, B ;

VANHEMERT, M .

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

[17] STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .21. CORRELATION ENERGY CORRECTIONS AS A FUNCTIONAL OF HARTREE-FOCK DENSITY AND ITS APPLICATION TO HYDRIDES OF SECOND ROW ATOMS [J].

LIE, GC ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) :1275-1287

[18] CL STUDY OF WATER DIMER POTENTIAL SURFACE [J].

MATSUOKA, O ;

CLEMENTI, E ;

YOSHIMINE, M .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (04) :1351-1361

[19] SOME RECENT ADVANCES IN DENSITY MATRIX THEORY [J].

MCWEENY, R .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :335-369

[20] PNO-CI STUDIES OF ELECTRON CORRELATION EFFECTS .1. CONFIGURATION EXPANSION BY MEANS OF NONORTHOGONAL ORBITALS, AND APPLICATION TO GROUND-STATE AND IONIZED STATES OF METHANE [J].

MEYER, W .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (03) :1017-1035

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