Faculté des sciences

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

Almásy, László ; Bende, Attila

In: Journal of Molecular Liquids, 2011, vol. 158, no. 3, p. 205-207

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... Plus

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    Summary
    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.