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 characterized 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.

References in corpus (1)

• Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer

Cited by in corpus (7)

• Exact quantum dynamics developments for floppy molecular systems and complexes
• Full-dimensional (12D) variational vibrational states of CH${}_4\cdot$F${}^{-}$: interplay of anharmonicity and tunneling
• Exact quantum dynamics background of dispersion interactions: case study for CH${}_4\cdot$Ar in full (12) dimensions
• Variational vibrational states of HCOOH
• Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer
• CH${}_4\cdot$F${}^{-}$ revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
• Methane dimer rovibrational states and Raman transition moments