Potential energy surface and bound states of the NH$_3$–Ar and ND$_3$–Ar complexes

Jérôme Loreau (1) , Jacques Liévin (1) , Yohann Scribano (2) , A. van Der Avoird (3)

1 Service de Chimie Quantique et Photophysique
2 LUPM - Laboratoire Univers et Particules de Montpellier
3 Institute for Molecules and Materials [Nijmegen]

A new, four-dimensional potential energy surface for the interaction of NH3 and ND3 with Ar is computed using the coupled-cluster method with single, double, and perturbative triple excitations and large basis sets. The umbrella motion of the ammonia molecule is explicitly taken into account. The bound states of both NH3–Ar and ND3–Ar are calculated on this potential for total angular momentum values from J = 0 to 10, with the inclusion of Coriolis interactions. The energies and splittings of the rovibrational levels are in excellent agreement with the extensive high-resolution spectroscopic data accumulated over the years in the infrared and microwave regions for both complexes, which demonstrates the quality of the potential energy surface.

Domaines: Chimie-Physique [physics.chem-ph]

Jérôme Loreau, Jacques Liévin, Yohann Scribano, A. van Der Avoird. Potential energy surface and bound states of the NH$_3$–Ar and ND$_3$–Ar complexes. Journal of Chemical Physics, 2014, 141 (22), pp.224303. ⟨10.1063/1.4903047⟩. ⟨hal-01159283⟩