Dipole moment surface of the van der Waals complex CH4–N2

Abstract

The interaction-induced dipole moment surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations R and configurations in the approximation of the rigid interacting molecules at the MP2 and CCSD(T) levels of theory using the correlation-consistent aug-cc-pVTZ basis set with the basis set superposition error correction. The simple model to account for the exchange effects in the range of small overlap of the electron shells of interacting molecules and the induction and dispersion interactions for large R has been suggested. This model allows describing the dipole moment of van der Waals complexes in analytical form both for large R, where induction and dispersion have the key role, and for smaller R including whole ranges of their potential wells, where the exchange effects are important. The proposed model was tested on a number of configurations of the CH(4)-N(2) complex and was applied for the analytical description of the dipole moment surface for the family of the most stable configurations of the CH(4)-N(2) complex.

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

“…El-Kader et al [76] determined the contributions of multipolar polarizabilities to the isotropic and anisotropic light scattering induced by intermolecular interactions in gaseous CH 4 . Zvereva-Loëte et al [77] and Buldakov et al [78] reported an extensive study on the dipole moment surface and dipole polarizability surface for the CH 4 -N 2 complex, a system of importance for the atmospheric physics of Titan. The calculation of the interaction-induced dipole moment, polarizability, and first and second hyperpolarizability of the H 2 O-Rg (Rg ¼ He, Ne, Ar, Kr and Xe) complexes was reported by Haskopoulos and Maroulis [79].…”

Explicit correlation treatment of the potential energy surface of CO2 dimer

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