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Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase. / Golovnev, I. F.; Kuchumov, B. M.; Piryazev, D. A. et al.

In: Journal of Structural Chemistry, Vol. 61, No. 5, 01.05.2020, p. 673-680.

Research output: Contribution to journal › Article › peer-review

Harvard

Golovnev, IF, Kuchumov, BM, Piryazev, DA & Igumenov, IK 2020, 'Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase', Journal of Structural Chemistry, vol. 61, no. 5, pp. 673-680. https://doi.org/10.1134/S0022476620050017

APA

Golovnev, I. F., Kuchumov, B. M., Piryazev, D. A., & Igumenov, I. K. (2020). Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase. Journal of Structural Chemistry, 61(5), 673-680. https://doi.org/10.1134/S0022476620050017

Vancouver

Golovnev IF, Kuchumov BM, Piryazev DA, Igumenov IK. Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase. Journal of Structural Chemistry. 2020 May 1;61(5):673-680. doi: 10.1134/S0022476620050017

Author

Golovnev, I. F. ; Kuchumov, B. M. ; Piryazev, D. A. et al. / Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase. In: Journal of Structural Chemistry. 2020 ; Vol. 61, No. 5. pp. 673-680.

BibTeX

@article{4b10006214fe4f10ab46e76359777e0b,
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.",
keywords = "Buckingham potential, hafnium tetrakis-dipivaloylmethanate, intermolecular potential, Lennard-Jones potential, molecular dynamics, Monte Carlo method",
author = "Golovnev, {I. F.} and Kuchumov, {B. M.} and Piryazev, {D. A.} and Igumenov, {I. K.}",
year = "2020",
month = may,
day = "1",
doi = "10.1134/S0022476620050017",
language = "English",
volume = "61",
pages = "673--680",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "5",

}

RIS

TY - JOUR

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

UR - http://www.scopus.com/inward/record.url?scp=85089236243&partnerID=8YFLogxK

U2 - 10.1134/S0022476620050017

DO - 10.1134/S0022476620050017

M3 - Article

AN - SCOPUS:85089236243

VL - 61

SP - 673

EP - 680

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 5

ER -

ID: 24963124