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Characterization of the potential energy surface for CH3+O2→products

✍ Scribed by Stephen P. Walch

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
462 KB
Volume
215
Category
Article
ISSN
0009-2614

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✦ Synopsis

Complete active space SCF/intemally contracted configuration interaction calculations using large atomic natural orbital basis sets are reported for CHS + Oz. Two potential energy surfaces are found to be important in the CH, + O2 reaction. In C. symmetry, the lower zA" surface correlates with CHs + O2 ("Zi ) and connects to a bound CH,OO species with no barrier, but leads only to CHsO + 0 products. A higher surface of 2A' symmetry correlates with CHs + O2 ( '4) and leads to CHIO +OH with a computed barrier of 13.7 kcal/mol (with respect to CHI + O2 ( 'Xi ) ) , Even in lower symmetry, two surfaces are involved leading to a more complex model for this reaction than had been previously considered.

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