Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes

This Letter contains a study of the interaction energy in HArF⋯N2 and HArF⋯P2 complexes. Symmetry-adapted perturbation theory (SAPT) has been applied to analyze the electrostatic, induction, dispersion and exchange contributions to the total interaction energy. The interaction energy has also been obtained by supermolecular method at the MP2, MP4, CCSD, CCSD(T) levels. The interaction energy for the studied complexes results from a partial cancelation of large attractive electrostatic, induction, dispersion terms by a strong repulsive exchange contribution. The induction and dispersion effects proved to be crucial in establishing the preference for the colinear HArF⋯N2 and HArF⋯P2 structures and shift direction of νHAr stretching vibrations.