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

Abstract

Rovibrational states of the four dimers formed by the light and the heavy isotopologues of the methane and the water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level pattern characteristic to all systems studied is analyzed employing two models of a dimer: the rigidly rotating complex and the coupled system of two rigidly rotating monomers. The rigid-rotor model highlights the presence of rovibrational sequences corresponding to formally negative rotational excitation energies, which is explained in terms of the coupled-rotors picture.

Cited by in corpus (4)

• Towards breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions
• Exact quantum dynamics developments for floppy molecular systems and complexes
• Variational vibrational states of HCOOH
• Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates