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New ab initio Potential Energy Surfaces for Cl（^2P3/2,^2P1/2）＋H2 Reaction
  • ISSN号：1674-0068
  • 期刊名称：《化学物理学报》
  • 时间：0
  • 分类：O[理学]
  • 作者机构：[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
  • 相关基金：This work was supported by the National Natural Science Foundation of China （No.21133006, No.91021010, and No.20725312）.
作者： Bin Jiang Dai-qianXie[1]
关键词： 分子结构, 范德华团簇, 模拟退火算法, Molecular structure, van der Waals cluster, Simulated annealing algorithm
中文摘要：

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随尺寸大小剧烈变化，而在第一溶剂化层形成后演进趋势较平缓．

英文摘要：

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.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4282