Ab initio molecular dynamics of ion solvation. The case of Be2+ in water

被引:150
作者
Marx, D [1 ]
Sprik, M [1 ]
Parrinello, M [1 ]
机构
[1] IBM CORP, DIV RES, ZURICH RES LAB, CH-8803 RUSCHLIKON, SWITZERLAND
关键词
D O I
10.1016/S0009-2614(97)00618-0
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
Structural aspects of the solvation behavior of Be2+ in liquid water are investigated with ab initio molecular dynamics based on a gradient-corrected density functional. The beryllium ion is shown to be fourfold coordinated, and the microscopic structure of the first hydration shell, especially the change of the intramolecular geometry of the complexating H2O molecules, is analyzed in detail. In particular, it is shown that the structure of the first hydration shell in solution cannot be determined reliably without taking into account its own solvation. (C) 1997 Elsevier Science B.V.
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页码:360 / 366
页数:7
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