Ab initio molecular dynamics  simulation of hydrogen  fluoride at several thermodynamic states

M. Kreitmeir; H. Bertagnolli; Jens Jørgen Mortensen; M. Parrinello

doi:10.1063/1.1539045

Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

M. Kreitmeir
, H. Bertagnolli
, Jens Jørgen Mortensen
, M. Parrinello

Department of Physics

University of Stuttgart
Hoenggerberg HCI

Research output: Contribution to journal › Journal article › Research › peer-review

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Abstract

Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well as its static and dynamic properties. The results obtained show good agreement with well established data, and, moreover, we were able to show significant changes within the structure depending on the system's temperature and density.

Original language	English
Journal	Journal of Chemical Physics
Volume	118
Issue number	8
Pages (from-to)	3639-3645
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.1539045
Publication status	Published - 2003

Bibliographical note

Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

SYSTEMS
HF
LIQUID WATER
SCATTERING
WANNIER FUNCTIONS
COMPUTER-SIMULATION
DENSITY
DEUTERIUM FLUORIDE

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title = "Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states",

abstract = "Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well as its static and dynamic properties. The results obtained show good agreement with well established data, and, moreover, we were able to show significant changes within the structure depending on the system's temperature and density.",

keywords = "SYSTEMS, HF, LIQUID WATER, SCATTERING, WANNIER FUNCTIONS, COMPUTER-SIMULATION, DENSITY, DEUTERIUM FLUORIDE",

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note = "Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.",

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T1 - Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

AU - Kreitmeir, M.

AU - Bertagnolli, H.

AU - Mortensen, Jens Jørgen

AU - Parrinello, M.

N1 - Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

PY - 2003

Y1 - 2003

N2 - Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well as its static and dynamic properties. The results obtained show good agreement with well established data, and, moreover, we were able to show significant changes within the structure depending on the system's temperature and density.

AB - Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well as its static and dynamic properties. The results obtained show good agreement with well established data, and, moreover, we were able to show significant changes within the structure depending on the system's temperature and density.

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KW - LIQUID WATER

KW - SCATTERING

KW - WANNIER FUNCTIONS

KW - COMPUTER-SIMULATION

KW - DENSITY

KW - DEUTERIUM FLUORIDE

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DO - 10.1063/1.1539045

M3 - Journal article

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JF - Journal of Chemical Physics

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ER -