AN INTERACTION POTENTIAL FOR CL-/H2O OBTAINED FROM GRADIENT CALCULATIONS

被引：11

作者：

BOUNDS, DG

BOUNDS, PJ

机构：

[1] UNIV OXFORD,DEPT THEORET CHEM,OXFORD OX1 3TG,ENGLAND

[2] IBM CORP,DEPT D55 996,POUGHKEEPSIE,NY 12602

来源：

MOLECULAR PHYSICS | 1983年 / 50卷 / 05期

关键词：

D O I：

10.1080/00268978300102901

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：1125 / 1132

页数：8

共 9 条

[1] POTENTIAL SURFACES DERIVED FROM GRADIENT CALCULATIONS - NEW POTENTIALS FOR LI+/H2O, NA+/H2O AND K+/H2O [J].

BOUNDS, DG ;

BOUNDS, PJ .

MOLECULAR PHYSICS, 1983, 50 (01) :25-32

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CLEMENTI, E ;

POPKIE, H .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (03) :1077-&

[3]

DACRE PD, MOL PHYS

[4]

DACRE PD, UNPUB J CHEM PHYS

[5] EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS [J].

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KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :111-116

[6] STUDY OF STRUCTURE OF MOLECULAR COMPLEXES .5. HEAT OF FORMATION FOR LI+,NA+,K+,F-, AND CL- ION COMPLEXES WITH A SINGLE WATER MOLECULE [J].

KISTENMACHER, H ;

POPKIE, H ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5842-5848

[7] STUDY OF STRUCTURE OF MOLECULAR COMPLEXES .2. ENERGY SURFACES FOR A WATER MOLECULE IN FIELD OF A SODIUM OR POTASSIUM CATION [J].

KISTENMACHER, H ;

POPKIE, H ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (04) :1689-1699

[8] STUDY OF STRUCTURE OF MOLECULAR COMPLEXES .3. ENERGY SURFACE OF A WATER MOLECULE IN FIELD OF A FLUORINE OR CHLORINE ANION [J].

KISTENMACHER, H ;

POPKIE, H ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (12) :5627-5638

[9]

[No title captured]

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