物理学报2012，Vol.61Issue(4)：107-113,7.
YH,YD,YT分子基态的结构与势能函数
Structures and potential energy functions of the ground states of YH,YD,YT molecules
摘要
Abstract
Using the density functional theory（B3LYP） method,the 6-311＋＋G（3df,2pd）,AUG-cc-PVTZ,AUG-cc-PVQZ basis sets for H and effective core potentials for Y,the energies,equilibrium structure and harmonic frequency of the ground states of YH（D,T） molecules are calculated.Based on the theory of atomic and molecular reaction statics,the reasonable dissociation limits of the ground states of YH（D,T） molecules are derived.By comparing the calculation results with the existing experimental and theoretical values, we find that the mixed basis sets LANL2TZ/AUG-cc-PVQZ are most suited for the calculation of the molecules.Consequently,the potential energy surfaces of the ground states of YH（D,T） molecules are scanned at the B3LYP/LANL2TZ/AUG-cc-PVQZ level of theory.The potential energy curves of the ground states of YH（D,T） molecules are obtained by the least square fitting to the Murrell- Sorbie potential energy function.The spectroscopic constants（B_e,α_e,ω_e,ω_（eχe）,D_e） and force constants（（f_2,f_3,f_4）are calculated and compared with experimental results,indicating that the calculation results are in good agreement with the experimental data.关键词
YH/YD/YT分子基态/分子结构/势能函数/光谱常数Key words
YH/YD/YT molecules ground states/structures of molecules/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..YH,YD,YT分子基态的结构与势能函数[J].物理学报,2012,61(4):107-113,7.基金项目
江西省教育厅科技计划项目（批准号：GJJ10240）资助的课题 （）
