State-resolved transport collision integrals for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">O</mml:mi><mml:mo>+</mml:mo><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>system

Abstract

A technique to compute vibrationally resolved transport collision integrals for atom-diatom systems directly from ab inito potential energy surfaces (PES) is presented. These calculations are performed for the oxygen systems employing the Varga et al. set of PES, and Guyta-Yos style fits to the data are provided. It is found that simple empirical models are often unable to capture the dependence of these collision integrals on the vibrational state of the molecule. Differences of up to 80% are observed between the model predictions and the values computed directly from the PES.

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