PROTON SOLVATION IN LIQUID WATER - AN ABINITIO STUDY USING THE CONTINUUM MODEL

被引:65
作者
TUNON, I
SILLA, E
BERTRAN, J
机构
[1] UNIV VALENCIA,DEPT QUIM FIS,E-46100 BURJASSOT,SPAIN
[2] UNIV AUTONOMA BARCELONA,DEPT QUIM,E-08193 BARCELONA,SPAIN
关键词
D O I
10.1021/j100123a016
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 proton solvation process is studied by means of a continuum model using a quantum description of the solute charge distribution. The hydronium ion has been selected as the starting point for all our calculations. The ion and the ion plus a first solvation shell have been used as solutes in the continuum calculations, and the results have been compared with a discrete model with two explicit solvation shells. According to various experimental studies, we have found a well-defined first solvation shell with three water molecules, while the preferred location of a fourth water molecule is in the second shell, both in the gas phase and in solution. Although the combined discrete-continuum model gives an energy value in good agreement with experiment, some deficiencies, related to the noninclusion of charge transfer beyond the cavity, have been found.
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页码:5547 / 5552
页数:6
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