There are many approaches to molecular energy calculations, and there are still no methods to calculate the binding energy of a molecule accurately. Also, in considering molecules, all processes are actually performed at finite temperatures. And the process of molecular formation is a process of increasing the binding energy of a molecule, and if the molecule is considered as a thermodynamic system, it is also possible to think of the physical quantity that determines the direction of the spontaneous process. This paper propose a new approach to calculating the binding energy of a molecule by examining the relationship between the electron density and binding energy and about the thermodynamic formalization of molecule. From the calculated value by Gaussian09w (HF, 6-31g) simulation of 100 molecules of 10 species and the binding energy in some literatures, the correlation was derived and confirmed that two parameters are given for each species. It was found that the binding energy of a water molecule can be calculated, in particular. Also the molecular free energy is conceptualized where the value can be index of molecular formation and molecular optimization process. This theory, together with the potential well theory in quantum mechanics, can serve as a basis for explaining the phenomenon that for molecules with the same chemical structure formula, higher energy molecules exist more stably.
| Published in | Science Discovery Physics (Volume 1, Issue 1) |
| DOI | 10.11648/j.sdp.20260101.14 |
| Page(s) | 43-50 |
| 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. |
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Copyright © The Author(s), 2026. Published by Science Publishing Group |
Thermodynamic Formalization, Electron Density, Binding Energy
| [1] | E. Schrödinger, An Undulatory Theory of the Mechanics of Atoms and Molecules. Phys. Rev. 28, 1049–1070 (1926). |
| [2] | Hartree, D. R. The Calculation of Atomic Structures. Rep. Prog. Phys. 11, 113-43 (1947). |
| [3] | Kohn, W. Nobel Lecture: Electronic Structure of Matter-Wave Functions and Density Functionals. Rev. Mod. Phys. 71, 1253–1266 (1999). |
| [4] | Miyajima, K., Yabushita, S., Knickelbein, M. B. & Nakajima, A. Stern-Gerlach Experiments of One-Dimensional Metal-Benzene Sandwich Clusters: Mn(C6H6)m (M) Al, Sc, Ti, and V). J. Am. Chem. Soc. 129, 8473–8480 (2007). |
| [5] | DiBenedetto, S. A. et al. Structure-Performance Correlations in Vapor Phase Deposited Self-Assembled Nanodielectrics for Organic Field-Effect Transistors. J. Am. Chem. Soc. 131, 11080–11090 (2009). |
| [6] | Prasad, V. K., Otero-de-la-Roza, A. & DiLabio, G. A. Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems. J. Chem. Theory Comput. 14, 726–738 (2018). |
| [7] | Kohn, W. & Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 140, A1133–A1138 (1965). |
| [8] | Slater, J. C. Quantum Theory of Matter, 2nd ed.; McGraw-Hill: New York, Chapter 16. 68). |
| [9] | T. I. Kim et al, A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization, Scientific Reports 9, (2019) 20264. |
| [10] | Jon Yung et al, Study on Calculation Method of Parameters in Molecular Calculation Model by Pseudo Chemical Potential Method, Science Research, (2023) 11(3): 43-50. |
| [11] | Jong Yong Ju et al, Theoretical Base of Pseudo Chemical Potential (PCP) Method, Science Research, (2022) 10(6): 137-143. |
| [12] | G. Zubay, Origins of Life on the Earth and in the Cosmos: On Earth and in the Cosmos, Academic Press, California, 2000. |
| [13] | R. Aswani, J. C. Li, A new approach to pairwise potentials for water–water interactions, Journal of Molecular Liquids, 134 (2007) 120–128. |
| [14] | S. A. Volchek et al, Bond Energy in Nanostructured Water, International Journal of Nanoscience, Vol. 18, Nos. 3 & 4 (2019) 1940035. |
| [15] | Nancy Acelas et al, Structures, energies, and bonding in the water heptamer, J. Chem. Phys. 139, 044310 (2013). |
| [16] | Luo, Y R, Comprehensive Handbook of Chemical Bond Energies, CRC Press, 2007. |
| [17] | ZHAO Zhen-Min et al, Potential Energy Surface of Cytosine and Tunneling Between Its Normal and Trance-imino Tautomer, Commun. Theor. Phys. 46, (2006) 541-544. |
| [18] | Y. Cheng et al, Computational analysis of binding free energies between peptides and single-walled carbon nanotubes, Physica A 367, (2006) 293–304. |
| [19] | Lianzhong Deng et al, Optical Stark decelerator for molecules with a traveling potential well, PHYSICAL REVIEW A 95, 033409 (2017). |
| [20] | Jieli Qin and Lu Zhou, Unidirectional spin transport of a spin-orbit-coupled atomic matter wave using a moving Dirac δ-potential well, PHYSICAL REVIEW A 102, 013304 (2020). |
| [21] | HUNG Yong-Chang and WENG Gang, Solution of Wheeler-De Witt Equation, Potential Well and Tunnel Effect, Commun. Theor. Phys. 44, (2005) 757-761. |
APA Style
Ri, Y. M., Ri, T. H., Yun, H. S., Kim, G. C., Ri, W. G., et al. (2026). A New Approach to Calculating the Binding Energy of Molecules from Electron Density by Thermodynamic Formalization. Science Discovery Physics, 1(1), 43-50. https://doi.org/10.11648/j.sdp.20260101.14
ACS Style
Ri, Y. M.; Ri, T. H.; Yun, H. S.; Kim, G. C.; Ri, W. G., et al. A New Approach to Calculating the Binding Energy of Molecules from Electron Density by Thermodynamic Formalization. Sci. Discov. Phys. 2026, 1(1), 43-50. doi: 10.11648/j.sdp.20260101.14
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Download@article{10.11648/j.sdp.20260101.14,
author = {Yong Myong Ri and Tok Hui Ri and Hak Sung Yun and Guk Chol Kim and Won Guk Ri and Tong Il Kim},
title = {A New Approach to Calculating the Binding Energy of Molecules from Electron Density by Thermodynamic Formalization},
journal = {Science Discovery Physics},
volume = {1},
number = {1},
pages = {43-50},
doi = {10.11648/j.sdp.20260101.14},
url = {https://doi.org/10.11648/j.sdp.20260101.14},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sdp.20260101.14},
abstract = {There are many approaches to molecular energy calculations, and there are still no methods to calculate the binding energy of a molecule accurately. Also, in considering molecules, all processes are actually performed at finite temperatures. And the process of molecular formation is a process of increasing the binding energy of a molecule, and if the molecule is considered as a thermodynamic system, it is also possible to think of the physical quantity that determines the direction of the spontaneous process. This paper propose a new approach to calculating the binding energy of a molecule by examining the relationship between the electron density and binding energy and about the thermodynamic formalization of molecule. From the calculated value by Gaussian09w (HF, 6-31g) simulation of 100 molecules of 10 species and the binding energy in some literatures, the correlation was derived and confirmed that two parameters are given for each species. It was found that the binding energy of a water molecule can be calculated, in particular. Also the molecular free energy is conceptualized where the value can be index of molecular formation and molecular optimization process. This theory, together with the potential well theory in quantum mechanics, can serve as a basis for explaining the phenomenon that for molecules with the same chemical structure formula, higher energy molecules exist more stably.},
year = {2026}
}
TY - JOUR T1 - A New Approach to Calculating the Binding Energy of Molecules from Electron Density by Thermodynamic Formalization AU - Yong Myong Ri AU - Tok Hui Ri AU - Hak Sung Yun AU - Guk Chol Kim AU - Won Guk Ri AU - Tong Il Kim Y1 - 2026/02/25 PY - 2026 N1 - https://doi.org/10.11648/j.sdp.20260101.14 DO - 10.11648/j.sdp.20260101.14 T2 - Science Discovery Physics JF - Science Discovery Physics JO - Science Discovery Physics SP - 43 EP - 50 PB - Science Publishing Group UR - https://doi.org/10.11648/j.sdp.20260101.14 AB - There are many approaches to molecular energy calculations, and there are still no methods to calculate the binding energy of a molecule accurately. Also, in considering molecules, all processes are actually performed at finite temperatures. And the process of molecular formation is a process of increasing the binding energy of a molecule, and if the molecule is considered as a thermodynamic system, it is also possible to think of the physical quantity that determines the direction of the spontaneous process. This paper propose a new approach to calculating the binding energy of a molecule by examining the relationship between the electron density and binding energy and about the thermodynamic formalization of molecule. From the calculated value by Gaussian09w (HF, 6-31g) simulation of 100 molecules of 10 species and the binding energy in some literatures, the correlation was derived and confirmed that two parameters are given for each species. It was found that the binding energy of a water molecule can be calculated, in particular. Also the molecular free energy is conceptualized where the value can be index of molecular formation and molecular optimization process. This theory, together with the potential well theory in quantum mechanics, can serve as a basis for explaining the phenomenon that for molecules with the same chemical structure formula, higher energy molecules exist more stably. VL - 1 IS - 1 ER -
Department of Chemistry, University of Science, Pyongyang, DPR Korea
Institute of Catalyst, State Academy of Sciences, Pyongyang, DPR Korea
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