ArNO分子光谱常数和非谐振力场的理论研究  

Theoretical study of spectroscopic constants and anharmonic force field of ArNO

作　　者：朱子亮[1] 王美山[1] 杨传路[1] 

机构地区：[1]鲁东大学物理与光电工程学院,烟台264025

出　　处：《原子与分子物理学报》2013年第1期51-58,共8页Journal of Atomic and Molecular Physics

基　　金：山东省高等学校科技计划项目(J09LA02)

摘　　要：本论文分别用从头算方法(B3LYP、B3PW91、MP2)结合基组(aug)cc-pVNZ(N∈{T,D,Q})及6-311G、6-311G^(**)、6-311G(2df,2pd)、6-311G(3df,3pd)计算了ArNO分子的平衡几何结构、光谱常数和非谐振力场.结果表明:在MP2方法下计算的结果要优于B3LYP和B3PW91计算的结果;基组6-311G、6-311G^(**)、6-311G(2df,2pd)、6-311G(3df,3pd)下的结果普遍优于cc-PVNZ(N=T,D,Q)得到的结果;MP2理论方法结合基组6-311G、6-311G^(**)、6-311G(2dr,2pd)、6-311G(3df,3pd)基组计算的结果非常接近实验值,对实验测量某些光谱数据有较好的预测作用.The equilibrium structure, spectroscopic constants and anharmonic force field of ArNO have been investigated at MP2, B3LYP and B3PW91 methods employing the basis sets of （aug）cc-pVNZ （N E {T,D,Q}） and 6-311G,6-311G ,6-311G（2df,2pd）,6-311G（3df,3pd）, respectively. The results showed that, by MP2 method the calculation result was superior to those by B3LYP and B3PW91 meth- ods; under the basis set of 6-311G, 6-311G , 6-311G （2d f, 2pd）, 6-311G （3dr, 3pd）, the calcula- tion results were widely superior to those under ce-PVNZ （N = T, D, Q）. The calculation results showed that the MP2 theory method with the basis sets 6-311G, 6-311G , 6-311G （2dr, 2pd）, 6-311G （3d f, 3pd） led to a calculation result very close to the experimental value. Our predictionscan provide useful data for the experimental studies of the corresponding spectroscopic constants of ArNO.

关 键 词：ARNO 光谱常数 非谐性力场 

分 类 号：O561.3[理学—原子与分子物理]