6533b829fe1ef96bd128aeee

RESEARCH PRODUCT

Theoretical investigation of the potential energy surface of the van der Waals complex CH4-N-2

subject

description

International audience; The interaction potential energy surface of the van der Waals CH4-N-2 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account for all the calculations. The most stable configurations of the complex were found. Binding energies were calculated in the CBS limit with accounting for the molecular deformations. The harmonic and anharmonic fundamental vibrational frequencies and rotational constants for the ground and first excited vibrational states were calculated for the most stable configurations at the MP2 level of theory with BSSE correction. Fitting parameters were found for the most stable configuration for the Lennard-Jones and Esposti-Werner potentials. (C) 2009 American Institute of Physics. [doi:10.1063/1.3242080]