Collision Efficiency Parameter Influence on Pressure-Dependent Rate Constant Calculations Using the SS-QRRK Theory

[Image: see text] The system-specific quantum Rice–Ramsperger–Kassel (SS-QRRK) theory (J. Am. Chem. Soc.2016, 138, 2690) is suitable to determine rate constants below the high-pressure limit. Its current implementation allows incorporating variational effects, multidimensional tunneling, and multist...

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Detalles Bibliográficos
Autores principales: Grajales-González, E., Monge-Palacios, M., Sarathy, S. Mani
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7458424/
https://www.ncbi.nlm.nih.gov/pubmed/32663402
http://dx.doi.org/10.1021/acs.jpca.0c02943

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7458424/
https://www.ncbi.nlm.nih.gov/pubmed/32663402
http://dx.doi.org/10.1021/acs.jpca.0c02943

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