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Barrierless association of CF(2) and dissociation of C(2)F(4) by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kine...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Bao, Junwei Lucas, Zhang, Xin, Truhlar, Donald G.
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5137698/
https://ncbi.nlm.nih.gov/pubmed/27834727
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1616208113
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