作者
Lalith Perera, Max L Berkowitz
发表日期
1993/9/1
期刊
The Journal of Chemical Physics
卷号
99
期号
5
页码范围
4236-4237
出版商
American Institute of Physics
简介
In our previous simulations I performed on Na+(H20) n(n= 4, 5, 6, 14) and CI-(H20) n(n= 4, 5, 6, 7, 8, 14) clusters in order to des<,: ribe intermolecular interactions we used a pairwise additive potential (TIP4P) and a potential that includes many-body effects (SPCE/POL). As first discovered by Jorgensen and Severance, 2 we by mistake assigned an incorrect charge to the hydrogen of the water molecule, when we used the pairwise additive potential. The assigned charge was 0.4238 e, but should be 0.52 e. We repeated our calculations with the correct TIP4P charge and observed that enthalpies of formation of clusters described by the TIP4P potential are now much lower than those reported previously. New enthalpies of formation of these clusters together with enthalpies calculated for the same clusters using the SPCE/POL model and the corresponding experimental values are given in Table I. This table should …
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