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The Gas-Phase Reaction of Silylene with Acetaldehyde. 2. Theoretical Calculations of Isotope Effects for SiH 2 versus SiD 2 Addition

✍ Scribed by Becerra, Rosa; Cannady, J. Pat; Walsh, Robin


Book ID
126121351
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
102 KB
Volume
106
Category
Article
ISSN
1089-5639

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## Abstract The multiple‐channel reactions SiH~3~ + SiH~3~CH~3~ β†’ products and SiH~3~ + SiH~2~(CH~3~)~2~ β†’ products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/6‐31+G(d,p) level, and energetic information is further refined by the MC‐QCISD meth