A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence

Abstract

A new high quality three-dimensional potential energy surface for the Ne-CO van der Waals complex is developed using the CCSD(T) method and avqz/avqz+33221 basis set. The ab initio calculation is performed in a total of 1365 configurations with supermolecule method. There is a single global minimum located in a nearly T-shaped geometry. The global minimum energy is −49.4090 cm −1 at R e = 6.40a 0 and θ e = 82.5• for V 00 . Using the three-dimensional potential energy surface, we have calculated bound rovibrational energy levels up to J = 10 including the Coriolis coupling terms. Compared with the experimental transition frequencies, the theoretical results are in good agreement with the experimental results.

Rotational energy transfer in collisions between CO and Ar at temperatures from 293 to 30 K

“…For every temperature the cross sections from Carty et al taken in a He bath gas are 2 -3 times smaller than those reported here with an Ar bath gas. This trend follows the relative magnitudes of the CO-He, CO-Ne and CO-Ar van der Waals wells, which are calculated to be 22.34 cm -1 [46], 49.4 cm -1 [47], 107.1 cm -1 [20] respectively. A deeper van der Waals well increases the strength of the interaction between CO and the noble gas and the likelihood of inelastic collisions.…”