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

模拟退火研究CO2在Ar团簇中的结构和熊量性质

作　　者：王乐成[1] 谢代前[1] 

机构地区：[1]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

出　　处：《Chinese Journal of Chemical Physics》2011年第5期620-624,I0004,共6页化学物理学报（英文）

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

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.

关 键 词：Molecular structure van der Waals cluster Simulated annealing algorithm 

分 类 号：O[理学]