Pezzella, M; Yurchenko, SN; Tennyson, J; (2021) A method for calculating temperature-dependent photodissociation cross sections and rates. Physical Chemistry Chemical Physics , 23 (30) pp. 16390-16400. 10.1039/d1cp02162a.

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Abstract

The destruction of molecules by photodissociation plays a major role in many radiation-rich environments, including the evolution of the atmospheres of exoplanets, which often exist close to UV-rich stars. Most current photodissociation calculations and databases assume T = 0 K, which is inadequate for hot exoplanets and stars. A method is developed for computing photodissociation spectra of diatomic molecules as a function of temperature exploiting bound state variational nuclear motion program Duo and post-processing program ExoCross. Discrete transition intensities are spread out to represent a continuous photodissociation spectrum either by Gaussian smoothing or by averaging calculations over a range of different grid sizes. Our approach is tested on four different chemical species (HCl, HF, NaCl and BeH+), showing its ability to reproduce photodissociation cross sections and rates computed with other approaches and experiment. The temperature dependence of photodissociation cross sections and rates is studies showing strong temperature variation of the photodissociation cross sections.

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