原子与分子物理学报2011，Vol.28Issue(6)：1003-1008,6.DOI:10.3969/j.issn.1000-0364.2011.06.005
YnO(n=16,17,18)分子基态的结构与分析势能函数
Structures and analytical potential energy functions of the ground states of YnO(n =16,17,18) molecules
摘要
Abstract
Based on effective core potential of Y atom, selecting 6-311 + G(3df) ,AUG-cc-PVTZ basis sets for O atom, the energies, equilibrium structure and harmonic frequency of the ground states of YnO (n=16) molecules are calculated using density functional theory(B3LYP). Based on the theory of atomic and molecular statics, the reasonable dissociation limit of the ground states of Y"0(n=16,17,18) molecules are derived. By comparing the results of calculations with the existing experimental values, we consider that the mixed basis sets CRENBL ECP/AUG-cc-PVTZ is the most suitable for the calculation of the molecules. Consequently, optimization and frequency calculation have been done for YnO(w= 17,18) and the potential energy surface of the ground states of YO molecule has been scanned at the B3LYP/ CRENBL ECP/AUG-cc- PVTZ level of the theory. The potential energy curves of the ground states are obtained by least square fitting to the Murrell-Sorbie potential energy function. The spectro-scopic constants (Be, ag, ωe,ωeXe,De) and force constants ((f2,f3,f4)are calculated and compared with experimental results. It indicate that the results of calculations are in good agreement with the experimental data.关键词
YnO(n=16,17,18)分子基态/分子结构/分析势能函数/光谱常数Key words
Y"O(n = 16/17/18) molecules ground states/structures of molecules/analytical potential energy function/spectroscopic constants分类
数理科学引用本文复制引用
许永强,彭伟成,武华..YnO(n=16,17,18)分子基态的结构与分析势能函数[J].原子与分子物理学报,2011,28(6):1003-1008,6.基金项目
江西省教育厅科技计划项目(GJJ10240) （GJJ10240）
