Simulated Annealing Study on Structures and Energetics of CO2 in Argon Clusters

作     者：王乐成 谢代前 

作者机构：南京大学化学化工学院理论与计算化学研究所、教育部介观化学重点实验室南京210093 

基　　金：This work was supported by the National Natural Science Foundation of China (No.21133006  No.91021010  and No.20725312) 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2011年第24卷第5期

页      码：620-624,I0004页

摘      要：The minimum-energy configurations and energetic properties of the ArN-CO2 （N=1-19） van der Waals clusters were investigated by a simulated annealing algorithm. A newly developed Ar-CO2 potential energy surface together with the Aziz Ar-Ar interaction potential was employed to construct the high dimensional potential functions by pairwise additive approximation. The global minimal conformations were optimized by sampling the glassy phase space with a circumspectively formulated annealing schedule. Unlike the lighter agg-CO2 clusters, the size-dependent structural and energetic characteristics of ArN-CO2 exhibit a different behavior. The dramatically variations with number of solvent were found for small clusters. After the completion of the first solvation shell at N=17, the clusters were evolved more smoothly.

主 题 词：Molecular structure van der Waals cluster Simulated annealing algorithm 

学科分类：07[理学] 

核心收录：

D　O　I：10.1088/1674-0068/24/05/620-624

馆 藏 号：203872634...