There are some parameters in the molecular calculationmodel of the pseudo chemical potential (PCP) method that is a new method that thermodynamic formalization is applied in molecular calculation. These parameters were introduced for decreasing errors caused by hypotheses and approximations during theoretical derivation of calculationmodel and up to now the method for obtaining the parameters was not presented. In this paper, we are going to discuss the determining method of parameters introduced to obtain more correct calculation results. The determining method of these parameters have characters of two categories. One of them is determined by calculating on the basis of ionization energy and electron affinity, and the other is estimated by solving normal equation that makes square of difference of calculation values by ab initio method and PCP method into minimum. In this paper, correctness and reliability of the parameters determined was estimated. By investigating the correlation between the PCP and electronegativity, physical meaning of PCP as the scale of mass migration was confirmed and from this result, the reliability of parameter γα was shown. And by inverse calculation of determining equation of interaction parameter kαβ, the correctness of kαβ was confirmed. Like this, it was shown that the parameters determined can be used enough to PCP method for calculating molecular energy and atomic charge.
| Published in | Science Research (Volume 11, Issue 3) |
| DOI | 10.11648/j.sr.20231103.11 |
| 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), 2024. Published by Science Publishing Group |
Pseudo Chemical Potential (PCP), Parameter Calculation, Total Energy, Charge Distribution
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APA Style
Jon Yung, Yun Hak Sung, Kim Gonu, Ha Gum Chol, Choi Sung Il, et al. (2023). Study on Calculation Method of Parameters in Molecular Calculation Model by Pseudo Chemical Potential Method. Science Research, 11(3), 43-50. https://doi.org/10.11648/j.sr.20231103.11
ACS Style
Jon Yung; Yun Hak Sung; Kim Gonu; Ha Gum Chol; Choi Sung Il, et al. Study on Calculation Method of Parameters in Molecular Calculation Model by Pseudo Chemical Potential Method. Sci. Res. 2023, 11(3), 43-50. doi: 10.11648/j.sr.20231103.11
AMA Style
Jon Yung, Yun Hak Sung, Kim Gonu, Ha Gum Chol, Choi Sung Il, et al. Study on Calculation Method of Parameters in Molecular Calculation Model by Pseudo Chemical Potential Method. Sci Res. 2023;11(3):43-50. doi: 10.11648/j.sr.20231103.11
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Download@article{10.11648/j.sr.20231103.11,
author = {Jon Yung and Yun Hak Sung and Kim Gonu and Ha Gum Chol and Choi Sung Il and Chang Gum Ryong and Kim Guk Chol and Yun Ju Gwang and Kim Tong Il},
title = {Study on Calculation Method of Parameters in Molecular Calculation Model by Pseudo Chemical Potential Method},
journal = {Science Research},
volume = {11},
number = {3},
pages = {43-50},
doi = {10.11648/j.sr.20231103.11},
url = {https://doi.org/10.11648/j.sr.20231103.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sr.20231103.11},
abstract = {There are some parameters in the molecular calculationmodel of the pseudo chemical potential (PCP) method that is a new method that thermodynamic formalization is applied in molecular calculation. These parameters were introduced for decreasing errors caused by hypotheses and approximations during theoretical derivation of calculationmodel and up to now the method for obtaining the parameters was not presented. In this paper, we are going to discuss the determining method of parameters introduced to obtain more correct calculation results. The determining method of these parameters have characters of two categories. One of them is determined by calculating on the basis of ionization energy and electron affinity, and the other is estimated by solving normal equation that makes square of difference of calculation values by ab initio method and PCP method into minimum. In this paper, correctness and reliability of the parameters determined was estimated. By investigating the correlation between the PCP and electronegativity, physical meaning of PCP as the scale of mass migration was confirmed and from this result, the reliability of parameter γα was shown. And by inverse calculation of determining equation of interaction parameter kαβ, the correctness of kαβ was confirmed. Like this, it was shown that the parameters determined can be used enough to PCP method for calculating molecular energy and atomic charge.},
year = {2023}
}
TY - JOUR T1 - Study on Calculation Method of Parameters in Molecular Calculation Model by Pseudo Chemical Potential Method AU - Jon Yung AU - Yun Hak Sung AU - Kim Gonu AU - Ha Gum Chol AU - Choi Sung Il AU - Chang Gum Ryong AU - Kim Guk Chol AU - Yun Ju Gwang AU - Kim Tong Il Y1 - 2023/06/05 PY - 2023 N1 - https://doi.org/10.11648/j.sr.20231103.11 DO - 10.11648/j.sr.20231103.11 T2 - Science Research JF - Science Research JO - Science Research SP - 43 EP - 50 PB - Science Publishing Group SN - 2329-0927 UR - https://doi.org/10.11648/j.sr.20231103.11 AB - There are some parameters in the molecular calculationmodel of the pseudo chemical potential (PCP) method that is a new method that thermodynamic formalization is applied in molecular calculation. These parameters were introduced for decreasing errors caused by hypotheses and approximations during theoretical derivation of calculationmodel and up to now the method for obtaining the parameters was not presented. In this paper, we are going to discuss the determining method of parameters introduced to obtain more correct calculation results. The determining method of these parameters have characters of two categories. One of them is determined by calculating on the basis of ionization energy and electron affinity, and the other is estimated by solving normal equation that makes square of difference of calculation values by ab initio method and PCP method into minimum. In this paper, correctness and reliability of the parameters determined was estimated. By investigating the correlation between the PCP and electronegativity, physical meaning of PCP as the scale of mass migration was confirmed and from this result, the reliability of parameter γα was shown. And by inverse calculation of determining equation of interaction parameter kαβ, the correctness of kαβ was confirmed. Like this, it was shown that the parameters determined can be used enough to PCP method for calculating molecular energy and atomic charge. VL - 11 IS - 3 ER -
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