计算多原子分子能量的优化方程

Optimized Energy Formulas for Polyatomic Molecules

优化了计算平衡几何态分子电子能量的两个新方程.优化方程应用于有代表性的包含8到48个电子的49个多原子分子.与自洽场(SCF)值加以比较表明,本文结果在所有用类似的近似方程的计算结果中是最好的,十分接近精确值.

Two new formulas for calculating molecular electronic energies at the equilibrium geometry are optimized.They are tested for a representative set of 49 polyatomic molecules including from 8 to 48 electron species.Results are compared with Self-Consistent Field data and they are best among those obtained via similar approximate formulas and very close to the exact ones.