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Title: Theoretical Study on the Reaction Mechanism of Sc Atoms with Carbon Dioxide
Journal: Chem. Phys. Lett.
Volume: 357
Page(s): 51 - 58
Year: 2002
Reference type: Journal article
Squib: 2002HWA/MEB51-58
Reaction:
CO2 + Sc → CO + ScO
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
No rate data. Calculated enthalpies of reaction and barriers to reaction using DFT and ab initio methods. Found two distinct reaction pathways.
heat of reaction -30.19 kcal/mol B3LYP/6-311+G(3df)
heat of reaction -44.53 kcal/mol CCSD(T)/6-311G*
barrier 3.56 kcal/mol B3LYP/6-311+G(3df)
barrier14.67 kcal/mol CCSD(T)/6-311G*
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