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Theoretical Analysis of the Unimolecular Gas-Phase Decompositions of the Propane Molecular Ion

✍ Scribed by McAdoo, David J.; Olivella, Santiago; Solé, Albert

Book ID
121403232
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
92 KB
Volume
102
Category
Article
ISSN
1089-5639

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## Abstract The potential energy surface for the unimolecular decomposition of thiophenol (C~6~H~5~SH) is mapped out at two theoretical levels; BB1K/GTlarge and QCISD(T)/6‐311+G(2d,p)//MP2/6‐31G(d,p). Calculated reaction rate constants at the high pressure limit indicate that the major initial chan