【摘要】 提出了一种在X_a方法基础上,同时包含电子相关效应和考虑电子自相互作用的过渡态计算方法.由此计算的一系列原子电离势的结果表明,相关能对电离势的计算结果有很大影响,其数值为—0.41eV～0.94eV.引入相关能效应使计算结果明显趋于合理.此计算模型兼有简便和合理的特点,且能适用于分子体系的计算.更多还原

【Abstract】 A new transition-state calculation method based on the X.theory is presented,which includes the correlation effect with electronic self-interaction correction.Ionization potentials of atoms were calculated.The numerical results from the calculations indicate that correlation energy has a great influence on the ionization potential and the values of which are from-0.41 eV to 0.94 eV,The calculated results combmig the correlation effect are quite good.This new scheme has the advantage of simplicity and reasonableness,and can be applied to molecular calculation.更多还原