氢分子离子中等效电荷和极化效应对基态能量的影响  

Effect of Equivalent Charge and Polarization on the Ground-State Energy for Hydrogen Molecular Ion

作　　者：张波[1] 周军[1] 潘国柱[1] 

机构地区：[1]皖西学院基础实验中心,安徽六安237012

出　　处：《安庆师范学院学报（自然科学版）》2014年第4期54-57,60,共5页Journal of Anqing Teachers College(Natural Science Edition)

摘　　要：在考虑原子核等效电荷的基础上,进一步考虑原子核对电子云的极化效应。提出新的试探波函数,得出以键长R,核等效电荷λ,极化程度k为参数的能量表达式。利用极值搜索法,给出氢分子离子基态能量Emin=-0.597 408 1a.u.(含零点振动能),以及对应键长R0=1.059 179,此结果更接近实验值。We derive the ground state energy and the bond length of hydrogen molecular ion on the basis of the equivalent charge of the atomic nucleus and its polarization effect for electron cloud .We obtain the new trial wave function;get energy expres-sions about bond length R , nuclear equivalent chargeλand polarization k .By using the extremum search method, we give the hy-drogen molecular ion ground state energy Emin =-0.597 408 1 a.u.（with zero point energy）, and the corresponding bond length R0 =1.059 179 ？, and find that they are more close to the experimental value.

关 键 词：氢分子离子 基态能量 极值搜索 极化效应 键长 

分 类 号：O561[理学—原子与分子物理]