Finite temperature behavior of H+(H2O)6 and H+(H2O)8

被引：47
|
作者：
Christie, RA
Jordan, KD [1 ]
机构：
[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
[2] Univ Pittsburgh, Ctr Mat & Mol Simulat, Pittsburgh, PA 15260 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 33期
关键词：
D O I：
10.1021/jp0209042
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 finite temperature behavior of H+(H2O)(6) and H+(H2O)(8) is investigated by means of parallel tempering Monte Carlo simulations in conjunction with the multistate empirical valence-bond method for describing the interactions. The temperature dependence of the constant volume configurational heat capacity, Cv(T), of H+(H2O)(8) reveals two sharp transitions, whereas that of H+(H2O)(6) is devoid of sharp structure.
引用
收藏
页码：8376 / 8381
页数：6
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