QUANTITATIVE COMPARATIVE ANALYSIS METHOD FOR MOLECULAR ORBITAL DISTRIBUTION, AND SYSTEM USING SAME

摘要

The present invention relates to a quantitative comparative analysis method for molecular orbital distribution, and a quantitative comparative analysis system for molecular orbital distribution using same, the method comprising: a) a step for selecting two molecular orbitals the molecular orbital distributions of which are to be compared and then calculating the molecular orbital distributions of same using a quantum mechanics calculation method; b) a step for calculating structural characteristics by means of a radially discrete mesh (RDM) calculation method for each of the molecular orbitals, and then matching same with the molecular orbital distributions calculated in step a) and thus finding the molecular orbital distribution according to the structural characteristics; and c) a step for using a profiling method to compare the two molecular orbital distributions according to the structural characteristics found using the RDM in step b).