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XY(H,Li, Na)分子基态的结构与势能函数
引用本文:耿振铎,樊晓伟,张岩松.XY(H,Li, Na)分子基态的结构与势能函数[J].物理学报,2006,55(5):2175-2179.
作者姓名:耿振铎  樊晓伟  张岩松
作者单位:河南师范大学物理学院,新乡 453007
基金项目:教育部留学回国人员科研启动基金(批准号:2004-527)和河南省高校杰出科研人才创新工程 (批准号:2003KYCX005)资助的课题.
摘    要:运用群论及原子分子反应静力学方法,推导了XY(H,Li,Na)分子基态的电子态及相应的离解极限.并采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD)优化计算了XY(H,Li,Na)分子基态的平衡结构、振动频率和离解能.使用QCISD/6-311++G(3df,3pd)方法,对XY(H,Li,Na)分子基态进行了单点能扫描计算,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Beee和ωeχe),计算结果与实验数据符合得相当好. 关键词: 组态相关方法 基态 势能函数

关 键 词:组态相关方法  基态  势能函数
文章编号:1000-3290/2006/55(05)2175-05
收稿时间:09 12 2005 12:00AM
修稿时间:2005-09-122005-11-22

Structure and potential energy function of the ground state of XY(H, Li, Na)
Geng Zhen-Duo,Fan Xiao-Wei and Zhang Yan-Song.Structure and potential energy function of the ground state of XY(H, Li, Na)[J].Acta Physica Sinica,2006,55(5):2175-2179.
Authors:Geng Zhen-Duo  Fan Xiao-Wei and Zhang Yan-Song
Institution:Department of Physics, Henan Normal University, Xinxiang 453007, China
Abstract:In this paper, the electronic states of the ground state and dissociation limit of XY(H,Li,Na) are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of XY(H,Li,Na) are calculated using DFT(B3LYP) method and Quadratic CI method including single and double substitutions (QCISD). The potential curves are scanned using the QCISD/6-311++G(3df,3pd) method for the ground state. The potential energy function and relevant optical constants (Be,αe,ωe and ωeχe) of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with experimental data.
Keywords:QCISD method  ground state  potential energy function
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