Vibrational deactivation of CO(υ = 1) by p-H 2 and o-H 2

Abstract

Detailed rate constants are calculated for the vibrational deactivation of CO(υ = 1) in collisions with H 2(υ = 0, j = 0, 1 or 2). which simultaneously undergoes the rotational transitions Δ j = 0, 2 or 4. Results for n-H 2 agree well with experiment from 200 to 2000 K, the theoretical results are 35% lower than the experimental values at 100 K. The deactivation is faster in collisions with p-H 2 than o-H 2 from 100 to 500 K due to the near-resonance process CO(υ = 1) + H 2( j = 2) → CO(0) + H 2(6).Δ E = −83.3 cm −1. This process is induced by the interaction between the H 2 hexadecapole and the CO multipoles. The pure V-T energy transfer dominates above 500 K- The potential includes a short-range fit to recent SCF calculations. the multipole interaction and the dispersion. The vibration of CO and the vibration and rotation of H 2 are treated quantum mechanically. Classical mechanics is used for the rotation of CO and for the relative translation.