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
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.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM