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Calculating the Lifetimes of Metastable States with Complex Density Functional Theory

✍ Scribed by Zhou, Yongxi; Ernzerhof, Matthias

Book ID
126452808
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
747 KB
Volume
3
Category
Article
ISSN
1948-7185

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## Abstract The potential energy profiles for the fragmentations that lead to [C~5~H~5~O]^+^ and [C~4~H~6~]^+β€’^ ions from the molecular ions [C~5~H~6~O]^+β€’^ of __E__‐2,4‐pentadienal were obtained from calculations at the UB3LYP/6‐311G + + (3df,3pd)//UB3LYP/6‐31G(d,p) level of theory. Kinetic barrie