A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
| Autor: | Yung Jon, GwangBok Han, Tongil Kim, ChungIl Ri, GwangChol Jong, SungIl Chae, HakSung Yun, RyongNam An, GyongNam Kim |
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| Rok vydání: | 2019 |
| Předmět: |
Multidisciplinary
lcsh:R lcsh:Medicine Charge density Thermodynamics Charge (physics) Electron 010402 general chemistry 01 natural sciences Article 0104 chemical sciences Chemistry Physical chemistry 0103 physical sciences Atom Molecule lcsh:Q Atomic charge lcsh:Science 010306 general physics Ground state Energy (signal processing) |
| Zdroj: | Scientific Reports, Vol 9, Iss 1, Pp 1-12 (2019) Scientific Reports |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/s41598-019-56312-2 |
| Popis: | The paper describes a new approach to the thermodynamic formalization for calculation of molecular energy and charge distribution in ground state by means of the variational equation of DFT. In order to thermodynamically formalize the molecular calculation, the pseudo chemical potential (PCP) is conceptualized, where a molecule is broken into multi-phase(atom) one-component(electron) systems and the energy of system is represented as PCP. Calculation of the molecular energy and atomic charge by PCP is put forward, thereafter the approach is proved to be valid and its efficiency (accuracy and calculation speed) is verified. |
| Databáze: | OpenAIRE |
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