A time-independent, variational method for studying the photodissociation of triatomic molecules.


Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
25 Oct 2024
Historique:
medline: 25 10 2024
pubmed: 25 10 2024
entrez: 25 10 2024
Statut: aheadofprint

Résumé

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 is developed for computing the rotationally and vibrationally resolved photodissociation spectrum of triatomic molecules. The time-independent Schrödinger equation is solved using the variational nuclear motion program EVEREST; a new code EXOCSMOOTH is employed to compute the cross-sections by applying Gaussian smoothing to a 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. Temperature dependence is explored for temperatures up to 2000 K.

Identifiants

pubmed: 39453498
doi: 10.1039/d4cp02771j
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Marco Pezzella (M)

Department of Physics & Astronomy, University College London, London WC1E 6BT, UK. j.tennyson@ucl.ac.uk.

Georgi Mitev (G)

Department of Physics & Astronomy, University College London, London WC1E 6BT, UK. j.tennyson@ucl.ac.uk.

Sergei N Yurchenko (SN)

Department of Physics & Astronomy, University College London, London WC1E 6BT, UK. j.tennyson@ucl.ac.uk.

Jonathan Tennyson (J)

Department of Physics & Astronomy, University College London, London WC1E 6BT, UK. j.tennyson@ucl.ac.uk.

Alexander O Mitrushchenkov (AO)

MSME, Université Gustave Eiffel, CNRS UMR 8208, Univ Paris Est Creteil, F-77474 Marne-la-Vallée, France.

Classifications MeSH