QUANTITATIVE COMPARATIVE ANALYSIS METHOD FOR MOLECULAR ORBITAL DISTRIBUTIONS ACCORDING TO STATE OF CHARGE, AND SYSTEM USING SAME

摘要

The present invention relates to a quantitative comparative analysis method for molecular orbital distributions that evaluates molecular orbital characteristics according to the neutral, anion and cation state of charge, and a quantitative comparative analysis system for molecular orbital distributions using the method. The present invention provides the advantage of enabling a quantitative comparison to be systematically carried out by representing a difference in molecular orbital distribution by means of a quantitative score, and thus for a molecular orbital distribution calculated by means of a method based in quantum mechanics the correlation of the charge-state-specific molecular orbital distribution change can be broken down using vector characteristics formed from three components from a MO-triangle.