Method for analyzing molecular orbital pattern by multiple microscopic-scan and the system for analyzing molecular orbital pattern using the same

摘要

The present invention relates to a method for analyzing molecular orbital distribution tendency through a complex minute search comprising: a) a step of obtaining a core region of molecular orbital(MOD-WIN) for a target material; b) a step of calculating SMOR{0} which has a rate of molecular orbital(MOD-WIN) included within an region of 50% with respect to a distance of a core region of the molecular orbital; c) a step of determining a boundary for M detailed core regions within the core region(MOD-WIN), of calculating MOD-WIN indicating the detailed core region using the boundary of the detailed core region, and of determining M sub-MOD-WIN as 1 or M natural number; d) a step of calculating SMOR{k} which has the rate of molecular orbital included in the area of 50% with respect to a distance for the M sub-MOD-WIN{k}; and e) a step of calculating deviation(SubDev{k}) of SMOR{k} calculated for the M sub-MOD-WIN{k} and of evaluating molecular orbital distribution tendency for each detailed core region through SubDev{k}.