NO分子基态的势能函数和分子光谱  

Potential energy function and spectrum of the NO ground state

作　　者：王探菲 宋晓书[1] 张学富[1] 岳莉[2] 

机构地区：[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

出　　处：《贵州师范大学学报（自然科学版）》2015年第5期61-64,共4页Journal of Guizhou Normal University：Natural Sciences

基　　金：国家自然科学基金(11264008);贵州省科学技术基金(黔科合J字[2012]2274;黔科合J字[2011]2114);贵州省教育厅自然科学基金(黔教科2010016;黔教合KY字[2012]061)

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Murrell-Sorbie函数导出其离解能、力常数(f2,f3,f4)和光谱常数(ωe,ωeχe,Be,ae)。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。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 are calculated by a variety of methods and basis sets different combination. Compared with the experimental value, the CCSD （T）/6 -311 ＋ ＋ G（3d2f）are selected to scan the potential energy curves of the ground state. Dissociation energy, force constants （f2 ,f3 ,f4） and spectroscopic constants （ωe ,weχe ,Be ,αe） of this state are obtained by least square fitting to the Murrell-Sorbie function. It is showed that the results of CCSD （T）/ 6 -311 ＋ ＋ G（3d2f） are in good agreement with the experimental data.

关 键 词：分子势能函数 力常数 分子光谱 

分 类 号：O561.1[理学—原子与分子物理]