Theoretical study of HOCl adsorption on ice surface

被引：13

作者：

Zhou, YF ^{[1
]}

Liu, CB

机构：

[1] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China

[2] Shandong Univ, Dept Phys, Jinan 250100, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1999年 / 60卷 / 12期

关键词：

surfaces; ab initio calculations;

D O I：

10.1016/S0022-3697(99)00210-3

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Adsorption of HOCl on ice surface was studied using the ab initio molecular orbtial theory. We applied Hartree-Fock (HF) self-consistent field and the second-order Moller-Plesset (MP2) level of theory to cluster models of the (0001) surface ice Ih to optimize adsorption structures and binding energies. In all stable binding configurations, HOCl acts as a proton donor in a hydrogen bond. The presence of neighboring water molecules can strengthen the interaction of HOCl with ice. In the HOCl .(H2O)(4) system, interaction hydrogen bond length is about 1.85 Angstrom, and binding energies are - 10.063 similar to - 11.149 kcal mol(-1) We also calculated the vibrational frequencies of HOCl affected by the ice surface. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：2001 / 2004

页数：4

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