2017/01/18 by Christina Castro, Kyle Doan, Castro, Christina +11
Chemistry · Earth and Planetary Sciences · Environmental Science · #Atmospheric Ozone and Climate #Atmospheric and Environmental Gas Dynamics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Instrumentation and Methods for Astrophysics (astro-ph.IM) #Spectroscopy and Laser Applications
paper · pdf · doi:10.48550/arxiv.1701.05213
openalex publication_date 2017/01/18 · openalex created_date 2019/06/27 · openalex updated_date 2026/07/28
A five-dimensional coupled states (5D-CS) approximation is used to compute cross sections and rate coefficients for CO+H2 collisions. The 5D-CS calculations are benchmarked against accurate six-dimensional close-coupling (6D-CC) calculations for transitions between low-lying rovibrational states. Good agreement between the two formulations is found for collision energies greater than 10 cm-1. The 5D-CS approximation is then used to compute two separate databases which include highly excited states of CO that are beyond the practical limitations of the 6D-CC method. The first database assumes an internally frozen H2 molecule and allows rovibrational transitions for v < 5 and j < 30, where v and j are the vibrational and rotational quantum numbers of the initial state of the CO molecule. The second database allows H2 rotational transitions for initial CO states with v < 5 and j < 10. The two databases are in good agreement with each other for transitions that are common to both basis sets. Together they provide data for astrophysical models which were previously unavailable.