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Li2、LiH的激发态和Li2H的基态结构与势能函数
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]信阳师范学院物理电子工程学院,信阳464000, [2]河南师范大学物理系,新乡453007, [3]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金（10574039）
作者： 施德恒[1,2,3], 朱遵略[2,3], 孙金锋[2], 谢安东[3]
关键词： 原子与分子物理, 激发态, Murrell—Sorbie函数, 多体项展式势能函数, Li2H, Atomic and molecular physics, excited state, murrell-Sorbie function, many-body expansion potential energy function, Li2H
中文摘要：

使用“对称性匹配簇-组态相互作用”方法，对Li2分子三重态的第一激发态、LiH分子的基态、单重态的第一和第二激发态的几何构型与谐振频率进行了优化计算．利用“群操作求和”方法分别对这4个态进行单点能扫描计算，并拟合出了相应各态的Murrell-Sorbie势能函数．使用多种方法对Li2H分子的基态结构进行优化，并用优选出的密度泛函（B3P86）方法对该分子进行了进一步的频率计算．结果发现Li2H分子的基态稳态结构为C2v构型，在此基础上用多体项展式理论导出了它的解析势能函数，其等值势能图准确再现了Li2H分子的结构特征和离解能．首次报导了该分子对称伸缩振动等值势能图中存在的两个对称鞍点，对应于反应LiH＋Li→Li2H，活化能大约为18．7×4．184KJ／mol．

英文摘要：

The energies, equilibrium geometries and harmonic frequencies of the first triplet excited state of Li2, the ground state, and the first and the second singlet excited states of LiH are calculated using the Group Sum of Operators （GSUM） method of Symmetry Adapted Cluster/Symmetry Adapted Cluster-Configuration Interaction （SAC/SAC-CI）. The whole potential energy curves for the four electronic states are further scanned using SAC method for the ground state and SAC - CI methods for the excited states, and then have a least square fitted to Murrell-Sorbie functions, which are in good agreement with the experimental data. HF, QCISD, B3LYP and B3P86 methods are used to optimize the ground- state structure of Li2H, and then B3LYP method is employed to calculate further. The results show that the ground state of Li2H is of C2v symmetry and of X^2A1 state, the equilibrium bond length RLi-H equals 0. 17392 nm, the bond angle ∠LiHLi equals 94. 5372°, and the dissociation energy De equals 1.14684 eV. The potential energy function of Li2H （C2v, X^2A1 ） is derived from the many-body expansion theory. The potential energy function describes correctly the configuration and the dissociation energy.

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期刊信息
  • 《原子与分子物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 原子与分子物理专业委员会 四川省物理学会 四川大学
  • 主编：芶清泉
  • 地址：成都市一环路南一段24号
  • 邮编：610065
  • 邮箱：yzyf@chinajournal.net.cn
  • 电话：028-85405516
  • 国际标准刊号：ISSN：1000-0364
  • 国内统一刊号：ISSN：51-1199/O4
  • 邮发代号:62-54
  • 获奖情况:
  • 四川省高等学校优秀期刊,四川省科技期刊优秀期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,日本日本科学技术振兴机构数据库,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014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:4084