Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization

[Image: see text] The isomerization of hydrogen cyanide to hydrogen isocyanide on icy grain surfaces is investigated by an accurate composite method (jun-Cheap) rooted in the coupled cluster ansatz and by density functional approaches. After benchmarking density functional predictions of both geomet...

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Detalles Bibliográficos
Autores principales: Baiano, Carmen, Lupi, Jacopo, Barone, Vincenzo, Tasinato, Nicola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097295/
https://www.ncbi.nlm.nih.gov/pubmed/35446575
http://dx.doi.org/10.1021/acs.jctc.1c01252

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097295/
https://www.ncbi.nlm.nih.gov/pubmed/35446575
http://dx.doi.org/10.1021/acs.jctc.1c01252

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