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Updated: Dec 31, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization
TongIl Kim1, ChungIl Ri2, HakSung Yun2
1Institute of Chemistry and Biology, University of Science, Pyongyang, 950003, Democratic People's Republic of Korea. kimtil@163.com.
Abstract:
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.
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