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

László 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

Keywords

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

ASJC Scopus subject areas

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

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