首页 | 本学科首页   官方微博 | 高级检索  
     

硫化锂分子的分析势能函数和光谱
引用本文:许永强,彭伟成,蔡雨晴. 硫化锂分子的分析势能函数和光谱[J]. 计算物理, 2016, 33(6): 749-756. DOI: 10.3969/j.issn.1001-246X.2016.06.016
作者姓名:许永强  彭伟成  蔡雨晴
作者单位:1. 赣南师范学院物理与电子信息学院, 赣州 341000;2. 西华大学理学院, 成都 610039
基金项目:赣南师范学院自然科学研究课题(430374)
摘    要:应用密度泛函理论的B3LYP方法和6-311++g(d,p)基组,研究Li2、LiS和Li2S分子的基态构型.结果表明它们的基电子态分别为X1Σg+、X2Π和X1Σg+.通过非线性曲线拟合,得到基态LiS和Li2分子的4参数Murrell-Sorbie分析势能函数,计算它们的光谱参数和力常数.基于多体项展式理论得到了基态Li2S分子的单重态势能面的分析函数.利用得到的分析势能函数重构基态单重Li2S分子的旋转图、伸缩图和旋转伸缩图,准确地再现了Li2S分子的静态特征,如平衡结构,最低能量,合理反应通道.从等值势能面图看出,反应Li+S+Li→Li2S是一个无阈值反应.S原子攻击Li2分子的反应通道上,有一个过渡态.Li原子攻击LiS分子通道上也有一个过渡态.

关 键 词:Li2S  结构  多体项展式理论  势能面  
收稿时间:2015-09-06
修稿时间:2016-02-16

Analytical Potential Energy Function and Spectra of Li2 S Molecule
XU Yongqiang,PENG Weicheng,CAI Yuqing. Analytical Potential Energy Function and Spectra of Li2 S Molecule[J]. Chinese Journal of Computational Physics, 2016, 33(6): 749-756. DOI: 10.3969/j.issn.1001-246X.2016.06.016
Authors:XU Yongqiang  PENG Weicheng  CAI Yuqing
Affiliation:1. College of Physics and Electronic Information, Gannan Normal University, Ganzhou 341000, China;2. School of Science, Xihua University, Chengdu 610039, China
Abstract:Structures of ground states of Li2, LiS and Li2S molecules are investigated using density function theory B3LYP method and 6-311++g(d,p) basis set. It shows that their electronic states are X1Σg+, X2Πg and X1Σg+. Murrell-Sorbie potential functions with 4 parameters for LiS and Li2 molecules are obtained with nonlinear curve fitting method. Spectral parameters and force constants are studied with Murrel-Sobie potential functions. Analytical potential surface of singlet Li2S is obtained with many-body expansion theory. Rotary contour map, stretching contour map and rotary stretching contour map are reconstructed with analytical potential surface. Static characters of ground singlet Li2S are repeated exactly through these maps. They are equilibrium geometric structure, lowest energy and reasonable chemical reaction channels, respectively. Stretching vibrational contours of potential energy surface show that reaction Li+S+Li→Li2S is a no barrier reaction channel. Reaction channel of S atom attacking Li2 molecule has a transition state. Channel of Li atom attacking LiS molecule has a transition state.
Keywords:Li2 S  structure  many-body expansion theory  potential energy surface
本文献已被 CNKI 万方数据 等数据库收录!
点击此处可从《计算物理》浏览原始摘要信息
点击此处可从《计算物理》下载全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号