ABINITIO CALCULATIONS ON CL-(H2O)14 CLUSTERS - COMPARISON WITH THE RESULTS FROM MOLECULAR-DYNAMICS SIMULATIONS

被引:28
作者
CALDWELL, JW
KOLLMAN, PA
机构
[1] Department of Pharmaceutical Chemistry, University of California, San Francisco
关键词
D O I
10.1021/j100200a010
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
Recently, Perera and Berkowitz have presented molecular dynamics simulations on Cl-(H2O)14 using two models, one additive (TIP4P) and the other nonadditive (POL1). Rather different structures emerged from then simulations, with the POL1 model predicting "Cl- outside" structures to be more favorable, and TIP4P predicting "Cl- inside to be more favorable. We have carried out ab initio quantum mechanical calculations at the STO-3G, STO-4G(d), 6-31G, 6-31G(d), and 6-31G(d)/MP2 levels on two low energy geometries resulting from each of the molecular dynamics models. At all levels of ab initio theory, the "Cl- outside' model created by POL1 is the lowest in energy with DELTAE0 of -166.4 and -223.7 kcal/mol at 6-31G(d) and 6-31G(d)/MP2. respectively, compared to the average potential energy of -151 kcal/mol found by Perera and Berkowitz.
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页码:8249 / 8251
页数:3
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