Li_2,K_2双原子分子基态与激发态势能曲线的理论计算

THEORETICAL CALCULATION OF POTENTIAL CURVES OF THE GROUND STATE AND EXCITED STATES OF Li_2,K_2

本文采用STO—5G基组和闭壳层Hartree—Fock—Roothaan(HFR)从头计算法计算了Li_2,K_2双原子分子基态及许多激发态的分子势能曲线。总能量的自洽精度达到2×10^(-6)。

We adopt STO-5G basis set arid close shell Hartree-Fock-Roothaan(HFR) ab initio method to calculate the potential energies of the ground-state and many excited states of Li2, K2.The self consistent accuracy reach 2×10-6. Virial value(-V/T)reach 2.000 ± 0.001 .The calculative results show a good agreement with the results of other methods