THEORETICAL-STUDY OF THE (H2O)6 CLUSTER

被引：223

作者：

TSAI, CJ ^{[1
]}

JORDAN, KD ^{[1
]}

机构：

[1] UNIV PITTSBURGH,DEPT CHEM,PITTSBURGH,PA 15260

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)85438-T

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：

MP2 calculations are performed on selected structures of (H2O)6. A prism-like structure is predicted to be lowest in energy, but three other structures are found to lie energetically within 0.3 kcal/mol of this structure. The S6 hexagonal structure is predicted to lie 0.5-1.0 kcal/mol higher in energy.

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页码：181 / 188

页数：8

相关论文

共 47 条

[21] ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC BASIS-SETS AND WAVE-FUNCTIONS [J].

KENDALL, RA ;

DUNNING, TH ;

HARRISON, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6796-6806

[22] REVISITING SMALL CLUSTERS OF WATER-MOLECULES [J].

KIM, KS ;

DUPUIS, M ;

LIE, GC ;

CLEMENTI, E .

CHEMICAL PHYSICS LETTERS, 1986, 131 (06) :451-456

[23] ABINITIO STUDIES OF THE WATER DIMER USING LARGE BASIS-SETS - THE STRUCTURE AND THERMODYNAMIC ENERGIES [J].

KIM, KS ;

MHIN, BJ ;

CHOI, US ;

LEE, K .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (09) :6649-6662

[24] STRUCTURES AND VIBRATIONAL-SPECTRA OF WATER CLUSTERS IN THE SELF-CONSISTENT-FIELD APPROXIMATION [J].

KNOCHENMUSS, R ;

LEUTWYLER, S .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (07) :5233-5244

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

MATSUOKA, O ;

CLEMENTI, E ;

YOSHIMINE, M .

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

[26]

MHIN BJ, 1991, CHEM PHYS LETT, V176, P41, DOI 10.1016/0009-2614(91)90007-V

[27] COOPERATIVE (NONPAIRWISE) EFFECTS IN WATER TRIMERS - AN ABINITIO MOLECULAR-ORBITAL STUDY [J].

MO, O ;

YANEZ, M ;

ELGUERO, J .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (09) :6628-6638

[28]

NIESEN V, 1990, J PHYS CHEM-US, V94, P7949

[29]

ODUTOLA JA, 1980, J CHEM PHYS, V72, P6062

[30] INFRARED VIBRATIONAL PREDISSOCIATION SPECTRA OF LARGE WATER CLUSTERS [J].

PAGE, RH ;

VERNON, MF ;

SHEN, YR ;

LEE, YT .

CHEMICAL PHYSICS LETTERS, 1987, 141 (1-2) :1-6

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