Probing temperature effects on the hydrogen bonding network of the Cl-(H2O)2 cluster

被引：67

作者：

Dorsett, HE

Watts, RO

Xantheas, SS

机构：

[1] Pacific NW Lab, Environm Mol Sci Lab, Richland, WA 99352 USA

[2] Univ Melbourne, Dept Chem, Parkville, Vic 3052, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 18期

关键词：

D O I：

10.1021/jp984248a

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：

We have incorporated the flexible RWK2 water potential into the parametrization of a chloride-water interaction potential from first principles calculations and used it to investigate the temperature effects in the infrared (IR) spectrum of Cl-(H2O)(2). We have found that spectral signatures of hydrogen bonding between the two water molecules in the cluster disappear with increasing temperature, a consequence of the weak water-water interaction in the cluster.

引用

页码：3351 / 3355

页数：5

共 34 条

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