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本文用移动双中心分子轨道的构型迭加处理了氫分子。变分函数为ψ=[X_c(1)+X_d(1)][X_c(2)+X_d(2)]+k[X_c(1)-Xd(1)][X_c(2)-X_d(2)]其中c和d表示在原子核联綫上的两个可移动的中心,X_c和X_d是分别以c和d为中心的1S原子軌道。这一变分函数只包含三个参数,卽中心c或d与原子核的距离Rac=Rbd,1S原子軌道中的有效核电荷α及綫性组合系数k当α=1.20,Rac=Rbd=0.03,k=-0.61215时,求得氫分子的结合能为4.081ev。
In this paper, the hydrogen molecule is superposed by the configuration of moving double center molecular orbitals. The variational functions are ψ = [X_c (1) + X_d (1)] [X_c (2) + X_d (2)] + k [X_c (1) - Xd (1)] [X_c (2) - X_d )] Where c and d denote the two movable centers on the nucleus, X_c and X_d are 1S atomic orbits centering on c and d, respectively. This variational function contains only three parameters, 距 the distance between the center c or d and the nucleus Rac = Rbd, the effective nuclear charge α in the 1S atomic orbit and the linear combination coefficient k when α = 1.20 and Rac = Rbd = 0.03, When k = -0.61215, the binding energy of the hydrogen molecule was found to be 4.081 eV.