Quantitative comparative analysis method for molecular orbital distribution, and system using same

Patent metadata

Field	Value
Publication number	US-2016371467-A1
Application number	US-201414901568-A
Country	US
Kind code	A1
Filing date	Jul 16, 2014
Priority date	Jul 18, 2013
Publication date	Dec 22, 2016
Grant date	—

Abstract

Disclosed herein are a method for quantitatively analyzing a molecular orbital distribution, and a quantitative analysis system of molecular orbital distributions using the same. The method comprise a) selecting two molecular orbitals to be compared for molecular orbital distributions and computing molecular orbital distributions by quantum chemistry calculation; b) calculating structural properties of each molecular orbital by means of an RDM (radially discrete mesh) calculation method, followed by matching with the molecular orbital distributions computed in step a) to obtain molecular orbital distributions according to the structural properties; and c) comparing the two molecular orbital distributions according to structural properties, obtained by RDM in step b), using a profiling method.

First claim

1 . A method for quantitatively analyzing a molecular orbital distribution, comprising:
a) selecting two molecular orbitals to be compared for molecular orbital distributions and computing molecular orbital distributions by quantum chemistry calculation; b) calculating structural properties of each molecular orbital by means of an RDM (radially discrete mesh) calculation method, followed by matching with the molecular orbital distributions computed in step a) to obtain molecular orbital distributions according to the structural properties; and c) comparing the two molecular orbital distributions according to structural properties, obtained by RDM in step b), using a profiling method.

2 . The method of claim 1 , wherein the two molecular orbitals are two electron states of one molecule, or identical or different electron states for two different molecules.

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

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

5 . The method of claim 1 , wherein the calculation of structural properties in step b) is carried out using atomic coordinates of (x, y, z).

6 . The method of claim 1 , wherein the RDM (radially discrete mesh) calculation method of step b) is carried out by creating meshes that are structured to expand at regular intervals in a radial direction, starting from a center of a molecule.

7 . The method of claim 6 , wherein the RDM (radially discrete mesh) calculation method of step b) employs a total number (N) of 50 to 300 of RDM.

8 . The method of claim 1 , wherein the profiling method of step c) utilize an RDM profile method by which comparison is made of molecular orbital distribution deviation in each RDM between two molecular orbitals.

9 . The method of claim 1 , wherein the profiling method of step c) employs TPD (total profile deviation) as represented by the following Equation 2:

TPD
=

1
N



∑

k
=
1

N



|

Prof


(

A
k

)

-

Prof


(

B
k

)

|

(

Equation



2

)

(wherein Prof(Ak) and Prof(Bk) are molecular orbital values of respective RDM (k), and N is a total number of RDMs.)

10 . The method of claim 9 , wherein the profiling method of step c) utilizes MOD-Dscore as represented by the following Equation 3:
MOD-Dscore=1.0-TPD  (Equation 3)

11 . A system for quantitatively analyzing a molecular orbital distribution, comprising:
a) a data input module in which two molecular orbitals to be compared for molecular orbital distributions are selected and computed for molecular orbital distributions by quantum chemistry calculation, and the data on molecular orbital distributions are input; b) a molecular structure determining module in which structural properties of each molecular orbital are calculated by means of an RDM (radially discrete mesh) calculation method, and then matched with the molecular orbital distributions input into the data input module to obtain molecular orbital distributions according to the structural properties; and c) a comparison module in which the two molecular orbital distributions according to structural properties, obtained by RDM in the molecular structure determining module, are compared using a profiling method.

12 . The system of claim 11 , wherein the two molecular orbitals are two electron states of one molecule, or identical or different electron states for two different molecules.

13 . The system of claim 11 , wherein the quantum chemistry calculation of the data input module is conducted through the distribution of an electron density function (ψ2) in each point determined in a molecular structure, the electron density function being a square of an orbital wave function (ψ).

14 . The system of claim 11 , wherein the quantum chemistry calculation of the data input module is conducted using single point energy calculation or geometry optimization calculation.

15 . The system of claim 11 , wherein the calculation of structural properties in the molecular structure-determining module is carried out using atomic coordinates of (x, y, z).

16 . The system of claim 11 , wherein the RDM (radially discrete mesh) calculation method of the molecular structure-determining module is carried out by creating meshes that are structured to expand at regular intervals in a radial direction, starting from a center of a molecule.

17 . The system of claim 16 , wherein the RDM (radially discrete mesh) calculation method of the molecular structure-determining module employs a total number (N) of 50 to 300 of RDM.

18 . The system of claim 11 , wherein the profiling method of the comparison module utilizes an RDM profile method by which comparison is made of molecular orbital distribution deviation in each RDM between two molecular orbitals.

19 . The system of claim 11 , wherein the profiling method of the comparison module employs TPD (total profile deviation) as represented by the following Equation 2:

TPD
=

1
N



Assignees

• Lg Chemical Ltd

Inventors

• Lee Seungyup
• Cho Hyesung
• Kim Jongchan

Classifications

• G06F19/701 Primary

  Physics · mapped topic

• G06F17/11

  for solving equations {, e.g. nonlinear equations, general mathematical optimization problems (optimization specially adapted for a specific administrative, business or logistic context G06Q10/04)} · CPC title

• 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

• C07B61/00 Primary

  Other general methods · CPC title