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 the configurations that a kind of molecular orbit characteristic analysis method uses sequence blocks. Described method includes following steps: a kind of) select the Molecular Orbital Calculation molecular orbit distribution of a target molecule track characteristic analysis to utilize Quantum mechanical calculation method; Step b) generates the molecule of molecular structure of N number of number of blocks from molecular center in radial direction; The ratio calculation molecular orbit (BX (k)) of step c) is related to each piece; D) molecular orbit (BX ()) for sequentially rearranging the size k of block ratio obtains resetting block spectrum. ;The 2015 of copyright KIPO submissions