ArticlePhysical chemistry chemical physics : PCCP2021
A method for calculating temperature-dependent photodissociation cross sections and rates.
Article in Physical chemistry chemical physics : PCCP, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Non-adiabatic effects in the photodissociation of HPhysical chemistry chemical physics : PCCP · 2026Article
- First Principles Rovibronic Absorption Spectra of HF Molecule.Journal of computational chemistry · 2026Article
- Theoretical investigation of the APhysical chemistry chemical physics : PCCP · 2025Article
- Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules.Journal of chemical theory and computation · 2024Article
- AnPhysical chemistry chemical physics : PCCP · 2022Article
- A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules.Journal of chemical theory and computation · 2022Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
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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