METHOD FOR ANALYSIS OF CHARACTERISTICS OF MOLECULAR ORBITAL USING ASSEMBLY OF CONSECUTIVE BULIDING BLOCK AND SYSTEM USING THE SAME

摘要

The present invention relates to a molecular orbital characteristic analysis method using sequential block configuration. The method includes the steps of: a) selecting a target molecular orbital for the molecular orbital characteristic analysis and calculating the molecular orbital distribution using quantum mechanics calculation method; b) generating N number of blocks from the molecular center of the molecule structure of the molecule in the radial direction; c) calculating the ratio of the molecular orbital (BX (k)) related to each block; and d) sequentially rearranging the block based on the size of the ratio of the molecular orbital (BX (k)) to obtain a rearranged block spectrum.