Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase

L. Almásy, Attila Bende

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Equilibrium geometries of methylene chloride dimers have been calculated using the local version of second order Møller-Plesset perturbation theory (LMP2), combined with the density fitting (DF) technique. Five distinct energy minimum bonded conformations have been resolved. The results have been compared to the intramolecular geometries and the intermolecular orientational correlations obtained previously from neutron and X-ray scattering experiments combined with molecular dynamics and reverse Monte Carlo modeling.

Original languageEnglish
Pages (from-to)205-207
Number of pages3
JournalJournal of Molecular Liquids
Volume158
Issue number3
DOIs
Publication statusPublished - Feb 1 2011

Fingerprint

Methylene Chloride
Dichloromethane
methylene
liquid phases
chlorides
Molecules
Geometry
Liquids
geometry
X ray scattering
Dimers
Conformations
Molecular dynamics
molecules
Neutrons
perturbation theory
dimers
molecular dynamics
neutrons
scattering

Keywords

  • Dichloromethane
  • Molecular dynamics
  • Neutron diffraction
  • Reverse Monte Carlo

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry

Cite this

Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase. / Almásy, L.; Bende, Attila.

In: Journal of Molecular Liquids, Vol. 158, No. 3, 01.02.2011, p. 205-207.

Research output: Contribution to journalArticle

@article{3def857cd4684dcd8e29c6bde0fafe88,
title = "Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase",
abstract = "Equilibrium geometries of methylene chloride dimers have been calculated using the local version of second order M{\o}ller-Plesset perturbation theory (LMP2), combined with the density fitting (DF) technique. Five distinct energy minimum bonded conformations have been resolved. The results have been compared to the intramolecular geometries and the intermolecular orientational correlations obtained previously from neutron and X-ray scattering experiments combined with molecular dynamics and reverse Monte Carlo modeling.",
keywords = "Dichloromethane, Molecular dynamics, Neutron diffraction, Reverse Monte Carlo",
author = "L. Alm{\'a}sy and Attila Bende",
year = "2011",
month = "2",
day = "1",
doi = "10.1016/j.molliq.2010.11.007",
language = "English",
volume = "158",
pages = "205--207",
journal = "Journal of Molecular Liquids",
issn = "0167-7322",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase

AU - Almásy, L.

AU - Bende, Attila

PY - 2011/2/1

Y1 - 2011/2/1

N2 - Equilibrium geometries of methylene chloride dimers have been calculated using the local version of second order Møller-Plesset perturbation theory (LMP2), combined with the density fitting (DF) technique. Five distinct energy minimum bonded conformations have been resolved. The results have been compared to the intramolecular geometries and the intermolecular orientational correlations obtained previously from neutron and X-ray scattering experiments combined with molecular dynamics and reverse Monte Carlo modeling.

AB - Equilibrium geometries of methylene chloride dimers have been calculated using the local version of second order Møller-Plesset perturbation theory (LMP2), combined with the density fitting (DF) technique. Five distinct energy minimum bonded conformations have been resolved. The results have been compared to the intramolecular geometries and the intermolecular orientational correlations obtained previously from neutron and X-ray scattering experiments combined with molecular dynamics and reverse Monte Carlo modeling.

KW - Dichloromethane

KW - Molecular dynamics

KW - Neutron diffraction

KW - Reverse Monte Carlo

UR - http://www.scopus.com/inward/record.url?scp=79951554768&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79951554768&partnerID=8YFLogxK

U2 - 10.1016/j.molliq.2010.11.007

DO - 10.1016/j.molliq.2010.11.007

M3 - Article

VL - 158

SP - 205

EP - 207

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

IS - 3

ER -