Marco Pezzella, Georgi Mitev, Sergey N Yurchenko, Jonathan Tennyson, Alexander Mitrushchenkov
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A variational method for studying the photodissociation of triatomic molecules
The photodissociation of molecules is becoming an increasingly important factor to consider in the evolution of exoplanets' atmospheres orbiting around UV-rich stars, as it leads to the enrichment of atmospheric complexity. A new method has been developed for computing the rotationally and vibrationally resolved photodissociation spectrum of triatomic molecules. The time-independent Schr\"{o}dinger equation is solved using the variational nuclear motion program \textsc{Everest}; \textsc{Exocross} is employed to compute the cross sections by applying Gaussian smoothing to a the set of discrete transitions into the continuum. HCN is chosen as the test molecule, as it has been widely studied in the literature. Results are compared with the available experiments. The temperature dependence is explored for temperatures up to 3000 K.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
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