Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase
- Almásy, László Laboratory for Neutron Scattering, Paul Scherrer Institut, Villigen, Switzerland - Adolphe Merkle Institute, University of Fribourg, Switzerland
- Bende, Attila Molecular and Biomolecular Physics Department, National Institute for Research and Development of Isotopic and Molecular Technologies, Cluj-Napoca, Romania
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26.11.2010
Published in:
- Journal of Molecular Liquids. - 2011, vol. 158, no. 3, p. 205-207
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- AMI - Soft Nanoscience
- Language
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- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 22440
- DOI 10.1016/j.molliq.2010.11.007
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301832
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