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

doi:10.1134/S0022476620050017

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 journal › Article › peer-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 language	English
Pages (from-to)	673-680
Number of pages	8
Journal	Journal of Structural Chemistry
Volume	61
Issue number	5
DOIs	https://doi.org/10.1134/S0022476620050017
Publication status	Published - 1 May 2020

Keywords

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

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10.1134/S0022476620050017

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title = "Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase",

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.",

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T1 - Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase

AU - Golovnev, I. F.

AU - Kuchumov, B. M.

AU - Piryazev, D. A.

AU - Igumenov, I. K.

PY - 2020/5/1

Y1 - 2020/5/1

N2 - 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.

AB - 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.

KW - Buckingham potential

KW - hafnium tetrakis-dipivaloylmethanate

KW - intermolecular potential

KW - Lennard-Jones potential

KW - molecular dynamics

KW - Monte Carlo method

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