ORIGIN OF 3-BODY POTENTIALS IN CLUSTERS OF POLAR-MOLECULES AND IONS

被引：29

作者：

BEYER, A

KARPFEN, A

SCHUSTER, P

机构：

[1] Institut für Theoretische Chemie, Strahclechemie der Universität Wien

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 67卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(79)85180-5

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：

SCF-energy partitioning for three ternary intermolecular complexes, (HF)3, Li+(OH2)2 and F-(H2O)2, has been performed in order to obtain more information on the nature of the non-additivities in the energies of complexes. It is found that polarization forces dominate the three-body energies in these polar aggregates. © 1979.

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页码：369 / 373

页数：5

相关论文

共 19 条

[11] AN SCF PARTITIONING SCHEME FOR HYDROGEN BOND [J].

KOLLMAN, PA ;

ALLEN, LC .

THEORETICA CHIMICA ACTA, 1970, 18 (04) :399-&

[12] STUDIES OF CATION HYDRATION [J].

KOLLMAN, PA ;

KUNTZ, ID .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (26) :9236-9237

[13] SCF LCAO MO STUDIES ON HYDRATION OF IONS - SYSTEM F-H-2(2)O [J].

KRAEMER, WP ;

DIERCKSE.GH .

THEORETICA CHIMICA ACTA, 1972, 27 (03) :265-&

[14] SCF-MO LCGO STUDIES ON HYDRATION OF IONS - SYSTEM LI+ 2H2O [J].

KRAEMER, WP ;

DIERCKSE.GH .

THEORETICA CHIMICA ACTA, 1972, 23 (04) :393-&

[15] WATER MOLECULE INTERACTIONS - STABILITY OF CYCLIC POLYMERS [J].

LENTZ, BR ;

SCHERAGA, HA .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (12) :5296-5308

[16] 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-&

[17] INTERACTION ENERGIES IN HYDROGEN-BONDED PURINE-PYRIMIDINE TRIPLETS [J].

PULLMAN, B ;

CLAVERIE, P ;

CAILLET, J .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1967, 57 (06) :1663-&

[18]

SCHUSTER P, 1979, MOL INTERACTIONS

[19]

Schuster P., 1977, PROGR THEORETICAL OR, V2, P89