Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase

I. F. Golovnev, B. M. Kuchumov, D. A. Piryazev, I. K. Igumenov

Research output: Contribution to journalArticlepeer-review

Abstract

We report a new approach to calculate intermolecular potentials for polyatomic molecules in the gas phase. The proposed hybrid model employs a combination of molecular dynamics and Monte Carlo methods. The calculations are performed for the hafnium tetrakis-dipivaloylmethanate molecule with known positional parameters of all its 129 atoms. The Buckingham potential is used to calculate atom-atom coupling. The proposed modified Lennard-Jones potential can be used to describe interactions between hafnium tetrakis-dipivaloylmethanate molecules (Hf(thd)4) in the gas phase. The developed method for the calculation of the intermolecular potential in the gas phase can be applied to virtually any molecules with known positional parameters of atoms in their composition.

Original languageEnglish
Pages (from-to)673-680
Number of pages8
JournalJournal of Structural Chemistry
Volume61
Issue number5
DOIs
Publication statusPublished - 1 May 2020

Keywords

  • Buckingham potential
  • hafnium tetrakis-dipivaloylmethanate
  • intermolecular potential
  • Lennard-Jones potential
  • molecular dynamics
  • Monte Carlo method

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