BEHAVIOR AND EVOLUTION OF THE FIRST 28 PROTONATED HYDRATES FROM MONTE-CARLO STUDIES

被引：33

作者：

KELTERBAUM, R ^{[1
]}

KOCHANSKI, E ^{[1
]}

机构：

[1] UNIV STRASBOURG 1, FAC CHIM, CHIM THEOR LAB, CNRS, UPR 139, F-67008 STRASBOURG, FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 33期

关键词：

D O I：

10.1021/j100033a020

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：

Monte Carlo calculations have been performed for the first 28 protonated hydrates, at 300 K. Clustering energies can be compared to experimental determinations. The analysis of the statistical results gives information on the solvation shells, in particular on their location, the coordination number, and the possibility of exchange of molecules between the shells. The geometry of the most stable structures can be extracted from the calculations. The evolution of the clusters is analyzed, both during the course of a simulation and when their size is growing.

引用

页码：12493 / 12500

页数：8