Quantum Dynamics of CO–H2 in Full Dimensionality

Authors

Benhui Yang, University of GeorgiaFollow
P. Zhang, Duke University
X. Wang, Emory UniversityFollow
P. C. Stancil, University of GeorgiaFollow
J. M. Bowman, Emory UniversityFollow
Naduvalath Balakrishnan, University of Nevada, Las VegasFollow
R. C. Forrey, Penn State UniversityFollow

Document Type

Article

Publication Date

3-24-2015

Publication Title

Nature Communications

Volume

6

Issue

1

First page number:

6629

Abstract

Accurate rate coefficients for molecular vibrational transitions due to collisions with H2, critical for interpreting infrared astronomical observations, are lacking for most molecules. Quantum calculations are the primary source of such data, but reliable values that consider all internal degrees of freedom of the collision complex have only been reported for H2-H2 due to the difficulty of the computations. Here we present essentially exact, full-dimensional dynamics computations for rovibrational quenching of CO due to H2 impact. Using a high-level six-dimensional potential surface, time-independent scattering calculations, within a full angular momentum coupling formulation, were performed for the de-excitation of vibrationally excited CO. Agreement with experimentally determined results confirms the accuracy of the potential and scattering computations, representing the largest of such calculations performed to date. This investigation advances computational quantum dynamical studies representing initial steps towards obtaining CO–H2 rovibrational quenching data needed for astrophysical modelling.

Keywords

Astronomy and astrophysics; Atomic and molecular collision processes; Physical chemistry; Quantum mechanics

Repository Citation

Yang, B., Zhang, P., Wang, X., Stancil, P. C., Bowman, J. M., Balakrishnan, N., Forrey, R. C. (2015). Quantum Dynamics of CO–H2 in Full Dimensionality. Nature Communications, 6(1), 6629.
http://dx.doi.org/10.1038/ncomms7629