Bound and unbound rovibrational states of the methane-argon dimer

ABSTRACT

Peculiarities of the intermolecular rovibrational quantum dynamics of the methane-argon complex are studied using a new, ab initio potential energy surface Y.N. Kalugina, S.E. Lokshtanov, V.N. Cherepanov, and A.A. Vigasin, J. Chem. Phys. 144, 054304 (2016)], variational rovibrational computations, and detailed symmetry considerations within the molecular symmetry group of this floppy complex as well as within the point groups corresponding to the local minimum structures. The computed (ro)vibrational states up to and beyond the dissociation asymptote are characterised using two limiting models: the rigidly rotating molecule's model and the coupled-rotor model of the rigidly rotating methane and an argon atom orbiting around it.