零微分重叠近似的密度泛函理论探讨

DISCUSSION OF ZERO DIFFERENTIAL OVERLAP APPROXIMATION IN TERMS OF DENSITY FUNCTIONAL THEORY

在许多经验和半经验量子化学方法中，如ＨＭＯ、ＣＮＤＯ、ＩＮＤＯ等，零微分重叠近似是使其简化的基本假设．本文应用密度泛函理论探讨了零微分重叠近似可行性的内在缘由，为改进这些量子化学方法提供了依据．

In many empirical and semi empirical quantum chemical approaches, such as HMO,CNDO and INDO etc., Zero Differential Overlap approximation is an important assumption which makes those methods greatly simplified and feasible. Density Functional Theory is employed to discuss the intrinsic reason why the Zero Differential Overlap approximation can be accepted and obtains good results for some application. This provides some basis for improving those approaches.