Title:
METHOD OF ANALYZING CHARACTERISTICS OF MOLECULAR ORBITAL THROUGH SEQUENTIAL BLOCK FORMATION AND SYSTEM USING SAME
Document Type and Number:
WIPO Patent Application WO/2015/005668
Kind Code:
A1
Abstract:
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.
Inventors:
LEE SEUNGYUP (KR)
CHO HYESUNG (KR)
CHO HYESUNG (KR)
Application Number:
PCT/KR2014/006144
Publication Date:
January 15, 2015
Filing Date:
July 09, 2014
Export Citation:
Assignee:
LG CHEMICAL LTD (KR)
International Classes:
G16C10/00
Foreign References:
| JP2011173821A | 2011-09-08 | |||
| KR101200467B1 | 2012-11-12 | |||
| KR20120085165A | 2012-07-31 |
Other References:
MIREIA GUELL ET AL.: "Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes", J. PHYS. CHEM. A, 2006, pages 11569 - 11574
HONGKUN PARK ET AL.: "Molecular-orbital decomposition of the ionization continuum for a diatomic molecule by angle- and energy-resolved photoelectron spectroscopy", AMERICAN INSTITUTE OF PHYSICS, 1996, pages 4554 - 4567
HONGKUN PARK ET AL.: "Molecular-orbital decomposition of the ionization continuum for a diatomic molecule by angle- and energy-resolved photoelectron spectroscopy", AMERICAN INSTITUTE OF PHYSICS, 1996, pages 4554 - 4567
Attorney, Agent or Firm:
LEE, Myongku (KR)
이명구 (KR)
이명구 (KR)
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