Method of analyzing characteristics of molecular orbital through sequential block formation and system using same

Patent metadata

Field	Value
Publication number	US-10176302-B2
Application number	US-201414902997-A
Country	US
Kind code	B2
Filing date	Jul 9, 2014
Priority date	Jul 9, 2013
Publication date	Jan 8, 2019
Grant date	Jan 8, 2019

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 a 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.

First claim

The invention claimed is:

1. A method for analyzing a molecular orbital property of a target compound, comprising:
a) selecting a molecular orbital of the target compound to be analyzed for molecular orbital distributions and computing molecular orbital distributions by a quantum chemistry calculation;
b) building N blocks arranged in a radial direction from the center of the molecular structure;
c) calculating a molecular orbital ratio (BX(k)) associated with each of the blocks; and
d) rearranging the blocks consecutively by size of the orbital ratio (BX(k)) regarding the target compound,
wherein the orbital ratio (BX(k)) associated with each of the blocks in step c) is obtained by calculating individual molecular orbitals BMO(k)) associated with individual blocks, calculating a total sum of the entire molecular orbital from the individual molecular orbitals, and dividing the individual molecular orbitals BMO(k)) associated with each of the blocks by a total sum of the entire molecular orbital.

2. The method of claim 1 , wherein the quantum chemistry calculation of step a) is conducted through distribution of the electron density function (ψ2), which is a square of the orbital wave function (ψ), in each point determined with regard to a molecular structure.

3. The method of claim 1 , wherein the quantum chemistry calculation of step a) is conducted through single-point energy calculation or geometry optimization calculation.

4. The method of claim 1 , wherein the quantum chemistry calculation of step a) uses an RDM calculation method.

5. A system for quantitatively analyzing molecular orbital properties of a target compound, comprising:
a) a first blocking module for selecting a molecular orbital of the target compound to be analyzed for molecular orbital distributions, computing molecular orbital distributions by a quantum chemistry calculation, and building N blocks arranged in a radial direction from the center of the molecular structure;
b) a data input module for calculating a molecular orbital ratio (BX(k)) associated with each of the blocks and inputting the calculated data; and
c) a second blocking module for rearranging the blocks consecutively by size of the orbital ratio (BX(k)) regarding the target compound to give a rearranged block spectrum,
wherein the orbital ratio (BX(k)) associated with each of the blocks in the data input module is obtained by calculating individual molecular orbitals BMO(k)) associated with individual blocks, calculating a total sum of the entire molecular orbital from the individual molecular orbitals, and dividing the individual molecular orbitals BMO(k)) associated with each of the blocks by a total sum of the entire molecular orbital.

6. The system of claim 5 , wherein the quantum chemistry calculation of the first blocking module is conducted through distribution of the electron density function (ψ2), which is a square of the orbital wave function (ψ), in each point determined with regard to a molecular structure.

7. The system of claim 5 , wherein the quantum chemistry calculation of the first blocking module is conducted through single-point energy calculation or geometry optimization calculation.

8. The system of claim 5 , wherein the quantum chemistry calculation of the first blocking module uses an RDM calculation method.

Assignees

• Lg Chemical Ltd

Inventors

• Lee Seungyup
• Cho Hyesung

Classifications

• G06F19/701 Primary

  Physics · mapped topic

• G06F19/70

  Physics · mapped topic

• G16C10/00 Primary

  Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like · CPC title

• G16C99/00

  Subject matter not provided for in other groups of this subclass · CPC title