Theoretical Base of Pseudo Chemical Potential (PCP) Method

Jong Ryong Ju; Kim Tong Il; Jon Yung; Yun Hak Sung; Kim Gyong Nam; Choi Sung Il; Han Gwang Bok; An Ryong Nam

doi:doi:10.11648/j.sr.20221006.12

| Peer-Reviewed

Theoretical Base of Pseudo Chemical Potential (PCP) Method

Jong Ryong Ju, Kim Tong Il, Jon Yung, Yun Hak Sung, Kim Gyong Nam, Choi Sung Il, Han Gwang Bok, An Ryong Nam

Published in Science Research (Volume 10, Issue 6)

Received: 28 September 2022 Accepted: 8 December 2022 Published: 10 January 2023

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

Abstract

Pseudo chemical potential (PCP) method is a novel one based on the thermodynamic formalization, and the purpose of this work is to clarify theoretical base of PCP method and to perfect PCP method into a novel method for molecular calculation. Therefore, it is very important to clarify validity of thermodynamic formalization that becomes principle and methodology of this method for achievement of its purpose. The thermodynamic formalization in molecular calculation is to achieve molecular calculation by using principle and methodology of thermodynamics. In order to apply the method of thermodynamic formalization in molecular calculation, it must be clarified that molecule (atom) electron system, computational object of PCP method, can be considered to be “thermodynamic system”. In this paper, we have clarified the temperature zero limit (TZL) state of a finite temperature thermal equilibrium system, as physical base of the pseudo chemical potential (PCP) method, having thermodynamic properties and therefore being the research object of thermodynamic formalism. Furthermore, we have proved an existence of energy minimization principle, as the theoretical base of PCP method, and from it derived the variation equation and defined the electron charge distribution equation, and on the basis of it analyzed theoretically the electronegativity equalization principle. Resultantly, herein we have demonstrated theoretical validity of PCP method, as a novel method for calculation of molecular energies and charge distributions.

Published in	Science Research (Volume 10, Issue 6)
DOI	10.11648/j.sr.20221006.12
Page(s)	137-143
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Temperature Zero Limit State, Pseudo Chemical Potential (PCP), Thermodynamic Formalization, Thermodynamic Model of a Molecule

References

[1]	E. Schrödinger, An Undulatory Theory of the Mechanics of Atoms and Molecules, Phys. Rev. 28, (1926) 1049-1070.
[2]	D. R. Hartree, The Calculation of Atomic Structures, Rep. Prog. Phys. 11, (1947) 113-143.
[3]	J. C. Slater, Quantum Theory of Matter, 2nd ed.; McGraw-Hill: New York, Chapter 16. (1968).
[4]	W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140, (1965) A1133-A1138.
[5]	W. Kohn, Nobel Lecture: Electronic Structure of Matter-Wave Functions and Density functionals, Rev. Mod. Phys. 71, (1999) 1253-1266.
[6]	T. I. Kim, C. I. Ri, R. N. An, H. S. Yun, G. B. Han, S. I. Chae, G. N. Kim, Y. Jon, A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization, Scientific Reports 9, (2019) 20264.
[7]	R. G. Parr, W. T. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, 3th. (1989) 55–142.
[8]	J. Linderberg, Differential ionization energy: connection between quantum chemistry and chemical thermodynamics, Int. J. Quantum Chem. 12: 1, (1977) 267-276.
[9]	E. P. Gyftopoulos, G. N. Hatsopoulos, Quantum-thermodynamic definition of electronegativity, Proc. Natl. Acad. Sci. USA 60, (1965) 786-793.
[10]	L. D. Landau, E. M. Lifshitz, Quantum Mechanics, Pergamon Press, (1977) 50-81.
[11]	L. H. Thomas, The calculation of atomic field, Proc. Camb. Phil. Sos., 23, (1927) 542-548.
[12]	E. A. Fermi, Statistical method for the determination of some atomic properties and the application of this method to the theory of the periodic System of elements, J. Phys., 48, (1928) 73-79.
[13]	E. K. U. Gross, R. M. Dreizler, Thomas-Fermi approach to diatomic system, Phys. Rev. A, 20, (1979) 1798-1807.
[14]	A. M. Donald, Statistical Mechanics, Harper & Row Publishers, New York, (1976) 51-65.
[15]	L. D. Landau, E. M. Lifshitz, Statistical Physics, Pergamon Press, 3th, (1980) 333-400.
[16]	N. D. Mermin, Thermal properties of the inhomogeneous electron gas, Phys. Rev., 137, (1965). A 1441-A1443.
[17]	R. T. Sanderson, An interpretation of bond lengths and a classification of bonds, Science, 114, (1951) 670-672.
[18]	R. T. Sanderson, Chemical bond and bond energy, 2nd, New York: Academic Press (1976).

Cite This Article

Plain Text BibTeX RIS

APA Style

Jong Ryong Ju, Kim Tong Il, Jon Yung, Yun Hak Sung, Kim Gyong Nam, et al. (2023). Theoretical Base of Pseudo Chemical Potential (PCP) Method. Science Research, 10(6), 137-143. https://doi.org/10.11648/j.sr.20221006.12

Copy | Download

ACS Style

Jong Ryong Ju; Kim Tong Il; Jon Yung; Yun Hak Sung; Kim Gyong Nam, et al. Theoretical Base of Pseudo Chemical Potential (PCP) Method. Sci. Res. 2023, 10(6), 137-143. doi: 10.11648/j.sr.20221006.12

Copy | Download

AMA Style

Jong Ryong Ju, Kim Tong Il, Jon Yung, Yun Hak Sung, Kim Gyong Nam, et al. Theoretical Base of Pseudo Chemical Potential (PCP) Method. Sci Res. 2023;10(6):137-143. doi: 10.11648/j.sr.20221006.12

Copy | Download

@article{10.11648/j.sr.20221006.12,
  author = {Jong Ryong Ju and Kim Tong Il and Jon Yung and Yun Hak Sung and Kim Gyong Nam and Choi Sung Il and Han Gwang Bok and An Ryong Nam},
  title = {Theoretical Base of Pseudo Chemical Potential (PCP) Method},
  journal = {Science Research},
  volume = {10},
  number = {6},
  pages = {137-143},
  doi = {10.11648/j.sr.20221006.12},
  url = {https://doi.org/10.11648/j.sr.20221006.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sr.20221006.12},
  abstract = {Pseudo chemical potential (PCP) method is a novel one based on the thermodynamic formalization, and the purpose of this work is to clarify theoretical base of PCP method and to perfect PCP method into a novel method for molecular calculation. Therefore, it is very important to clarify validity of thermodynamic formalization that becomes principle and methodology of this method for achievement of its purpose. The thermodynamic formalization in molecular calculation is to achieve molecular calculation by using principle and methodology of thermodynamics. In order to apply the method of thermodynamic formalization in molecular calculation, it must be clarified that molecule (atom) electron system, computational object of PCP method, can be considered to be “thermodynamic system”. In this paper, we have clarified the temperature zero limit (TZL) state of a finite temperature thermal equilibrium system, as physical base of the pseudo chemical potential (PCP) method, having thermodynamic properties and therefore being the research object of thermodynamic formalism. Furthermore, we have proved an existence of energy minimization principle, as the theoretical base of PCP method, and from it derived the variation equation and defined the electron charge distribution equation, and on the basis of it analyzed theoretically the electronegativity equalization principle. Resultantly, herein we have demonstrated theoretical validity of PCP method, as a novel method for calculation of molecular energies and charge distributions.},
 year = {2023}
}

Copy | Download

TY  - JOUR
T1  - Theoretical Base of Pseudo Chemical Potential (PCP) Method
AU  - Jong Ryong Ju
AU  - Kim Tong Il
AU  - Jon Yung
AU  - Yun Hak Sung
AU  - Kim Gyong Nam
AU  - Choi Sung Il
AU  - Han Gwang Bok
AU  - An Ryong Nam
Y1  - 2023/01/10
PY  - 2023
N1  - https://doi.org/10.11648/j.sr.20221006.12
DO  - 10.11648/j.sr.20221006.12
T2  - Science Research
JF  - Science Research
JO  - Science Research
SP  - 137
EP  - 143
PB  - Science Publishing Group
SN  - 2329-0927
UR  - https://doi.org/10.11648/j.sr.20221006.12
AB  - Pseudo chemical potential (PCP) method is a novel one based on the thermodynamic formalization, and the purpose of this work is to clarify theoretical base of PCP method and to perfect PCP method into a novel method for molecular calculation. Therefore, it is very important to clarify validity of thermodynamic formalization that becomes principle and methodology of this method for achievement of its purpose. The thermodynamic formalization in molecular calculation is to achieve molecular calculation by using principle and methodology of thermodynamics. In order to apply the method of thermodynamic formalization in molecular calculation, it must be clarified that molecule (atom) electron system, computational object of PCP method, can be considered to be “thermodynamic system”. In this paper, we have clarified the temperature zero limit (TZL) state of a finite temperature thermal equilibrium system, as physical base of the pseudo chemical potential (PCP) method, having thermodynamic properties and therefore being the research object of thermodynamic formalism. Furthermore, we have proved an existence of energy minimization principle, as the theoretical base of PCP method, and from it derived the variation equation and defined the electron charge distribution equation, and on the basis of it analyzed theoretically the electronegativity equalization principle. Resultantly, herein we have demonstrated theoretical validity of PCP method, as a novel method for calculation of molecular energies and charge distributions.
VL  - 10
IS  - 6
ER  -

Copy | Download

Author Information

Jong Ryong Ju

Collage of Chemistry, University of Science, Pyongyang, D. P. R. Korea
Kim Tong Il

Collage of Chemistry, University of Science, Pyongyang, D. P. R. Korea
Jon Yung

Collage of Chemistry, University of Science, Pyongyang, D. P. R. Korea
Yun Hak Sung

Institute of Catalyst, State Academy of Science, Pyongyang, D. P. R. Korea
Kim Gyong Nam

Institute of Catalyst, State Academy of Science, Pyongyang, D. P. R. Korea
Choi Sung Il

Institute of Catalyst, State Academy of Science, Pyongyang, D. P. R. Korea
Han Gwang Bok

Institute of Catalyst, State Academy of Science, Pyongyang, D. P. R. Korea
An Ryong Nam

Institute of Catalyst, State Academy of Science, Pyongyang, D. P. R. Korea

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

Jong Ryong Ju, Kim Tong Il, Jon Yung, Yun Hak Sung, Kim Gyong Nam, et al. (2023). Theoretical Base of Pseudo Chemical Potential (PCP) Method. Science Research, 10(6), 137-143. https://doi.org/10.11648/j.sr.20221006.12

Copy | Download

ACS Style

Jong Ryong Ju; Kim Tong Il; Jon Yung; Yun Hak Sung; Kim Gyong Nam, et al. Theoretical Base of Pseudo Chemical Potential (PCP) Method. Sci. Res. 2023, 10(6), 137-143. doi: 10.11648/j.sr.20221006.12

Copy | Download

AMA Style

Jong Ryong Ju, Kim Tong Il, Jon Yung, Yun Hak Sung, Kim Gyong Nam, et al. Theoretical Base of Pseudo Chemical Potential (PCP) Method. Sci Res. 2023;10(6):137-143. doi: 10.11648/j.sr.20221006.12

Copy | Download

@article{10.11648/j.sr.20221006.12,
  author = {Jong Ryong Ju and Kim Tong Il and Jon Yung and Yun Hak Sung and Kim Gyong Nam and Choi Sung Il and Han Gwang Bok and An Ryong Nam},
  title = {Theoretical Base of Pseudo Chemical Potential (PCP) Method},
  journal = {Science Research},
  volume = {10},
  number = {6},
  pages = {137-143},
  doi = {10.11648/j.sr.20221006.12},
  url = {https://doi.org/10.11648/j.sr.20221006.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sr.20221006.12},
  abstract = {Pseudo chemical potential (PCP) method is a novel one based on the thermodynamic formalization, and the purpose of this work is to clarify theoretical base of PCP method and to perfect PCP method into a novel method for molecular calculation. Therefore, it is very important to clarify validity of thermodynamic formalization that becomes principle and methodology of this method for achievement of its purpose. The thermodynamic formalization in molecular calculation is to achieve molecular calculation by using principle and methodology of thermodynamics. In order to apply the method of thermodynamic formalization in molecular calculation, it must be clarified that molecule (atom) electron system, computational object of PCP method, can be considered to be “thermodynamic system”. In this paper, we have clarified the temperature zero limit (TZL) state of a finite temperature thermal equilibrium system, as physical base of the pseudo chemical potential (PCP) method, having thermodynamic properties and therefore being the research object of thermodynamic formalism. Furthermore, we have proved an existence of energy minimization principle, as the theoretical base of PCP method, and from it derived the variation equation and defined the electron charge distribution equation, and on the basis of it analyzed theoretically the electronegativity equalization principle. Resultantly, herein we have demonstrated theoretical validity of PCP method, as a novel method for calculation of molecular energies and charge distributions.},
 year = {2023}
}

Copy | Download

TY  - JOUR
T1  - Theoretical Base of Pseudo Chemical Potential (PCP) Method
AU  - Jong Ryong Ju
AU  - Kim Tong Il
AU  - Jon Yung
AU  - Yun Hak Sung
AU  - Kim Gyong Nam
AU  - Choi Sung Il
AU  - Han Gwang Bok
AU  - An Ryong Nam
Y1  - 2023/01/10
PY  - 2023
N1  - https://doi.org/10.11648/j.sr.20221006.12
DO  - 10.11648/j.sr.20221006.12
T2  - Science Research
JF  - Science Research
JO  - Science Research
SP  - 137
EP  - 143
PB  - Science Publishing Group
SN  - 2329-0927
UR  - https://doi.org/10.11648/j.sr.20221006.12
AB  - Pseudo chemical potential (PCP) method is a novel one based on the thermodynamic formalization, and the purpose of this work is to clarify theoretical base of PCP method and to perfect PCP method into a novel method for molecular calculation. Therefore, it is very important to clarify validity of thermodynamic formalization that becomes principle and methodology of this method for achievement of its purpose. The thermodynamic formalization in molecular calculation is to achieve molecular calculation by using principle and methodology of thermodynamics. In order to apply the method of thermodynamic formalization in molecular calculation, it must be clarified that molecule (atom) electron system, computational object of PCP method, can be considered to be “thermodynamic system”. In this paper, we have clarified the temperature zero limit (TZL) state of a finite temperature thermal equilibrium system, as physical base of the pseudo chemical potential (PCP) method, having thermodynamic properties and therefore being the research object of thermodynamic formalism. Furthermore, we have proved an existence of energy minimization principle, as the theoretical base of PCP method, and from it derived the variation equation and defined the electron charge distribution equation, and on the basis of it analyzed theoretically the electronegativity equalization principle. Resultantly, herein we have demonstrated theoretical validity of PCP method, as a novel method for calculation of molecular energies and charge distributions.
VL  - 10
IS  - 6
ER  -

Copy | Download