Theoretical Investigation of the Energy Surface and Electric Properties of the Van der Waals Complex CH4-N2

Ab initio calculation for the CH4-N2 van der Waals complex. Polarizability and dipole moment functions: semiempirical approach

Dipole Moment Surface of the van der Waals Complex CH4–N2

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, wh…

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

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 sta…

Weakly Bound van der Waals Complex CH4–N2: Structure, Stability, Static Polarisability

Theoretical Investigation of the Etylene Dimer: Interaction Energy and Dipole Moment