Coupled-states statistical investigation of vibrational and rotational relaxation of OH(2pi) by collisions with atomic hydrogen

The Journal of Physical Chemistry. a
Sule Atahan, Millard H Alexander

Abstract

We report state-to-state cross sections and thermal rate constants for vibrational and rotational relaxation of OH(2pi) by collision with H atoms. The cross sections are calculated by the coupled-states (CS) statistical method including the full open-shell character of the OH + H system. Four potential energy surfaces (PESs) ((1,3)A' and (1,3)A'') describe the interaction of OH(X2pi) with H atoms. Of these, three are repulsive, and one (1A') correlates with the deep H2O well. Consequently, rotationally and ro-vibrationally inelastic scattering of OH in collisions with H can occur by scattering on the repulsive PESs, in a manner similar to the inelastic scattering of OH by noble gas atoms, or by collisions which enter the H2O well and then reemerge. At 300 K, we predict large (approximately 1 x 10(-10) cm3 molecule(-1) s(-1)) vibrational relaxation rates out of both v = 2 and v = 1, comparable to earlier experimental observations. This anomalously fast relaxation results from capture into the H2O complex. There exists a significant propensity toward formation of OH in the pi(A') lambda-doublet level. We also report state-resolved cross sections and rate constants for rotational excitation within the OH v = 0 manifold. Collisiona...Continue Reading

References

Jun 29, 2002·Science·Mark Wardle, Farhad Yusef-Zadeh
Jan 1, 1997·Annual Review of Physical Chemistry·P J Dagdigian
Jul 23, 2004·The Journal of Chemical Physics·Shi Ying Lin, Hua Guo
Sep 9, 2004·The Journal of Chemical Physics·Millard H AlexanderDavid E Manolopoulos
Aug 29, 1969·Science·M M Litvak

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Citations

Oct 24, 2007·The Journal of Chemical Physics·Jacek A KłosMillard H Alexander
Sep 14, 2013·The Journal of Chemical Physics·Pablo GamalloCarlo Petrongolo

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