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本文提出一种确定重元素合理的CNDO/2参量的简易可行方法。其要点是先通过原子的CNDO/2的计算,令其价轨道能级逼近Hartree-Fock极限下的结果而拟合出原子的轨道电负性-(1/2)(I_μ+A_β),然后通过若干小型分子的CNDO/2计算令其平衡几何构型和价壳分子轨道能级与精确从头算结果有最优的总体符合,从而确定成键参量β_A~0。
This paper presents a simple and feasible method to determine the reasonable CNDO / 2 parameters of heavy elements. The key point is that the atomic orbit electronegativity - (1/2) (I_μ + A_β) is first fitted by the atomic CNDO / 2 calculation with the orbital energy level approaching the Hartree-Fock limit, and then The bonding parameter β_A ~ 0 was determined by calculating the CNDO / 2 of several small molecules and making the equilibrium geometry and the molecular orbital energy level of the valence shell coincide with the best overall result from the ab initio calculation.