THEORETICAL-STUDY OF WATER CLUSTERS - HEPTAMERS

被引：35

作者：

JENSEN, JO

KRISHNAN, PN

BURKE, LA

机构：

[1] COPPIN STATE COLL,DEPT NAT SCI,BALTIMORE,MD 21216

[2] RUTGERS STATE UNIV,DEPT CHEM,CAMDEN,NJ 08102

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 241卷 / 03期

关键词：

D O I：

10.1016/0009-2614(95)00627-G

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：

Seven structures of the (H2O)(7) are examined. Calculations were carried out with a Hartree-Fock wavefunction using the 6-311G*, and 6-311G** basis sets. SCF force constants were calculated with both basis sets and the information used to generate thermodynamic data. The enthalpies, entropies, and flee energies of the seven structures are presented and compared. Infrared and Raman spectra are also calculated and examined.

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页码：253 / 260

页数：8

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