作者:王探菲[1] 宋晓书[1] 张学富[1] 岳莉[2] 刊名:贵州师范大学学报:自然科学版 上传者:刘贯博



第 33卷 第 5期 2015年 10月 贵州师范大学学报(自然科学版) Journal of Guizhou Normal University(Natural Sciences) Vo1.33.No.5 0ct.2015 文章编号:1004-5570(2015)05—0061—04 NO分子基态的势能函数和分子光谱 王探菲 ,宋晓书 ,张学富 ,岳 莉 (1.贵州师范大学 物理与电子科学学院,贵州 贵阳 550001;2.凯里学院 物理与电子工程学院,贵州 凯里 556011) 摘要:利用群论和原子分子静力学方法得出NO的离解极限,结合多种方法和基组的不同组合对NO分子进行几 何结构全优化,将得到的平衡核间距与实验值比较。选用误差相对较小的 CCSD(T)/6—311++G(3d2f)进行 了单点能扫描计算,再用最小二乘法拟合Murel—Sorbie函数导出其离解能、力常数 ( )和光谱常数 ( , top( ,B。,a )。最终发现利用 CCSD(T)/6—311++G(3d2f)计算的结果与光谱常数的实验值吻合较好。 关 键 词:分子势能函数;力常数;分子光谱 中图分类号:O561.1 文献标识码:A Potential energy function and spectrum of the NO ground state WANG Tanfei ,SONG Xiaoshu ,ZHANG Xuefu ,YUE Li (1.School of Physics and Electronic Science,Guizhou Normal University,Guiyang,Guizhou 550001,China; 2.School of Physics and Electronic engineering,Kaili University,Kaili,Guizhou 55601 1,China) Abstract:The dissociation limit of NO is correctly determined based on group theory and atomic and molecular statics.The equilibrium geometries of the ground state of NO aFe calculated by a variety of methods and basis sets diferent combination.Compared with the experimental value,the CCSD(T)/6 — 3 1 1+十G(3d2f)are selected to scan the potential energy curves of the ground state.Disociation energy,force constants( )and spectroscopic constants(ct) ,top( e , Be,ae)of this state are ob— tained by least square fiting to the Murel-Sorbie function.It is showed that the results of CCSD(T)/ 6—3 1 1++Gf 3d2f)are in good agreement with the experimental data. Ke