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

Almásy, László and Bende, Attila (2011) Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase. JOURNAL OF MOLECULAR LIQUIDS, 158 (3). pp. 205-207. ISSN 0167-7322

Text jml-2011.pdf Restricted to Repository staff only Download (211kB) | Request a copy

Abstract

Equilibrium geometries of methylene chloride dimers have been calculated using the local version of second order Moller-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. (c) 2010 Elsevier B.V. All rights reserved.

Actions (login required)

Edit Item