METHOD OF ANALYZING CHARACTERISTICS OF MOLECULAR ORBITAL THROUGH SEQUENTIAL BLOCK FORMATION AND SYSTEM USING SAME

摘要

The present invention relates to a method of analyzing the characteristics of a molecular orbital through a sequential block formation, the method including: a) selecting a targeted molecular orbital of which the characteristics are analyzed, and then using quantum mechanics calculation to calculate the distribution of the molecular orbital; b) forming N blocks in a radial direction at the molecular center in the molecular structure of the molecule; c) calculating a molecular orbital ratio (BX(k)) associated with each block; and d) re-arranging the blocks sequentially based on the size of the molecular orbital ratio (BX(k)) to obtain a re-arranged block spectrum.