Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1-5

被引:187
作者
Re, S
Osamura, Y
Suzuki, Y
Schaefer, HF
机构
[1] Rikkyo Univ, Fac Sci, Dept Chem, Toshima Ku, Tokyo 171, Japan
[2] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA
关键词
D O I
10.1063/1.476640
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
The molecular structures of the hydrated clusters of the HCl molecule, HCl(H2O)(n), n=1-5, are examined by employing density functional molecular orbital methods. The most stable structures of the n=1-3 clusters are found to be of;the proton nontransferred type. In the case of the n=4 cluster, the proton nontransferred and proton transferred structures have nearly similar energies. There are several stable isomers for the n=5 case and the structures of these isomers are found to be all proton transferred. The relative stabilities of the direct ion-pair H+Cl- (H2O)(n) and the indirect ion-pair H3O+(H2O)(n-1)Cl- are discussed in conjunction with their structures. The prediction of the IR spectra of the stable HCl(H2O)(n) clusters clearly indicate the large red-shifts of the H-Cl stretching and hydrogen-bonded O-H stretching frequencies. (C) 1998 American Institute of Physics.
引用
收藏
页码:973 / 977
页数:5
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