METHOD FOR QUANTITATIVE AND COMPARATIVE ANALYSIS OF DISTRIBUTIONS OF HOMO-LUMO MOLECULAR ORBITALS AND SYSTEM USING THE SAME

摘要

The distribution HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital (LUMO)) of the relatively more selected molecular orbit of a) molecular orbit (molecular orbit) of the present invention are then by using the Quantum mechanical calculation for calculating each those molecular orbits (molecular orbit) distribution: b) after calculating architectural characteristic relative to the calculation method of HOMO and LUMO by RDM (radially discrete grid), wherein a) being calculated with the step HOMO and LUMO that obtain the molecular orbit (molecular orbit) being distributed according to the molecular orbit of distribution characteristics and matching structure; C) a wherein b) molecular orbit (molecular orbit), it is distributed according to the structure feature of the HOMO and LUMO of the calculating in step, the quantitative comparison of molecular orbit distribution between HOMO-LUMO includes that step is related to the quantitative comparison of molecular orbit distribution system relatively and using identical between HOMO-LUMO using profile analysis method.