文献类型：期刊文献

中文题名：AlF(X^1∑^+)基态的谐振频率与势能函数

英文题名：Harmonic Frequency and Potential Energy Function for the Ground State of AlF(X^1∑^+)

作者：蒋利娟[1];肖夏杰[2];赵红枝[1];梁彦天[1];郭涛[1]

第一作者：蒋利娟

机构：[1]新乡学院物理系;[2]河南质量工程职业学院

第一机构：新乡学院物理与电子工程学院

年份：2011

期号：3

起止页码：40-42

中文期刊名：河南师范大学学报：自然科学版

收录：CSTPCD;;北大核心:【北大核心2008】；CSCD:【CSCD_E2011_2012】；

基金：国家自然科学基金(10774039);河南省自然科学计划项目(2010C140002;2011C140001);河南省基础与前沿技术研究计划项目(102300410230;112300410025);新乡学院"理论物理"重点学科建设资助

语种：中文

中文关键词：分子结构;谐振频率;Murrell-Sorbie函数

外文关键词：molecular structure;harmonic frequency;Murrell-Sorbie function

摘要：运用多种方法、多种基组,对AlF基态X1∑+的平衡结构进行优化计算.计算结果与实验值进行比较,得出B3P86/6-311++G(3df,3pd)基组为最优基组;然后对AlF基态X1∑+进行谐振频率及单点能扫描计算,并用正规方程组拟合Murrell-Sorbie函数,得到相应电子态的势能函数解析式,由得到的势能函数计算了与X1∑+态相对应的光谱常数,结果与实验数据较为一致.这些数据为反应动力学提供了理论依据.
The equilibrium geometries of the ground state of AlF(X1∑+) have been calculated using different method and basis sets.The conclusion is gained that the method B3P86/6-311++G(3df,3pd) is the most suitable for the energy calculation of AlF by comparing the experimental data.The harmonic frequency and whole potential curve for the ground state of AlF is further scanned using B3P86/6-311++G(3df,3pd) method,then having a least square fitted to Murrell-Sorbie function,and last the spectroscopy constants are calculated,which are in better agreement with the experimental data.It is believed that Murrell-Sorbie function form and B3P86/6-311++G(3df,3pd) method are suitable for the ground state of AlF.These data provide a theoretical basis for reaction kinetics.