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

摘要: The interaction-induced dipole moment surface of the van der Waals CH4–N2 complex has been calculated for a broad range intermolecular separations R and configurations in approximation rigid interacting molecules at MP2 CCSD(T) levels theory using correlation-consistent aug-cc-pVTZ basis set with superposition error correction. simple model to account exchange effects small overlap electron shells induction dispersion interactions large suggested. This allows describing complexes analytical form both R, where have key role, smaller including whole ranges their potential wells, are important. proposed was tested on number applied description fa...