期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 145, 期 1, 页码 141-155出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(02)00151-0
关键词
diatomics-in-molecules; global optimization
Applications of combined diatomics-in-molecules/ab initio approaches to Ne-n(+), Ar-n*, ArnCl2, and ArnNO clusters are discussed. Simple perturbative models within these procedures are suggested to interpret the predicted cluster structures, obtained using a basin-hopping global optimization algorithm. The topological peculiarities of the Ar-NO potential are analyzed in terms of the perturbation of the Ar-N and Ar-O interactions within the complex. The correlation between the solvation of a chromophore species in the cluster and the relative strength of the solvent-solvent and chromophore-solvent interactions is also analyzed. (C) 2002 Elsevier Science B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据