B_2分子势能函数对比研究  

Contrastive studiesof potential energy functions for B_2

作　　者：张跃杰[1] 戴伟[1,2] 董润雄[1] 李志浩[1] 袁曙芳[1] 

机构地区：[1]湖北第二师范学院物理与电子信息学院,武汉430205 [2]中国科学院武汉物理与数学研究所,武汉430205

出　　处：《四川大学学报（自然科学版）》2012年第3期644-648,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：湖北省十二五规划课题(2011B238);湖北第二师范学院重点课题(B2011A008)

摘　　要：利用密度泛函数理论B3LYP方法，分别选用D95＊、321＋G、6-31G＊、6-31＋G＊、6-311＊、6-311＋G＊、cc-PVDZ、cc-PVTZ基组对B2基态分子进行结构优化，最后选用最佳基组B3LYP/cc-PVTZ的优化结果，分别对Morse函数、Rydberg函数、赝高斯函数、MurrellSorbie函数、Lennard Jones函数、HulbretHirschfelder函数进行研究，导出B2分子的力常数（f2,f3,f4 ）和光谱常数（ωe,Be,αe,ωeχe ）.结果表明：用Hulbret-Hirschfelder函数计算出的f2、f3、ωe、Be和αe比通常选用的Murrell—Sorbie函数更接近实验数据；基态分子结构及势能函数可用Hulbret—Hirschfelder函数正确表达．The structural optimization for ground state of B2 molecule was calculated by the density functional theory （DFT） B3LYP method with the basis sets D95＊、3-21＋G、6-31G＊、6-31＋G＊、6-311＊、6-311＋G＊、cc-PVDZ and cc-PVTZ .The molecular structure and potential energy function were investigated by B3LYP / cc-PVTZ .Then using the potential energy functions of Rydberg,Morse, Pseudogaussian potential,MurrellSorbie,LennardJones and HulbretHirschfelder to get f2,f3,f4 and ωe,Be,αe,ωeχe, fromthose data,you will find the potential energy function of HulbretHirSchfelder is good in agreement with the experimental results such as f2,f3,ωe,Be and αe than MurrellSorbie.So the potential energy function of B2  can be expressed by the HulbretHirschfelder.

关 键 词：密度泛函数 最小二乘法 双原子分子 

分 类 号：O561[理学—原子与分子物理]