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Simulated Annealing Study on Structures and Energetics of CO2 in Argon Clusters
Le-cheng Wang,Dai-qian Xie*
Author NameAffiliationE-mail
Le-cheng Wang Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China  
Dai-qian Xie* Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China dqxie@nju.edu.cn 
Abstract:
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 de-veloped 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 ap-proximation. The global minimal conformations were optimized by sampling the glassy phase space with a circumspectively formulated annealing schedule. Unlike the lighter RgN-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.
Key words:  Molecular structure, van der Waals cluster, Simulated annealing algorithm
FundProject:
模拟退火研究CO2在Ar团簇中的结构和能量性质
王乐成,谢代前*
摘要:
采用模拟退火算法研究了范德华团簇ArN-CO2(N=1~19)的结构和能量性质. 利用一个最近得到的Ar-CO2的势能面及Aziz的Ar-Ar作用势能,采用两体加和近似来构建团簇的高维势能面,再根据一个精心设计的退火进度表来采样玻璃态相空间以得到最低能量构型.与其他较轻的稀有气体形成的RgN-CO2团簇不同,Ar-CO2团簇表现出特有的结构和能量性质,比如小尺度团簇的相关性质
关键词:  分子结构,范德华团簇,模拟退火算法
DOI:10.1088/1674-0068/24/05/620-624
分类号: