Abstract:Direct dynamics simulations with
the M06/6-311++G(d,p) level of
theory were performed to study the 3CH2 + 3O2 reaction at 1000 K temperature on the ground
state singlet surface. The reaction is complex with formation of many
different product channels in highly exothermic reactions. CO, CO2, H2O, OH, H2, O, H, and HCO are the
products formed from the reaction. The total simulation rate constant
for the reaction at 1000 K is (1.2 ± 0.3) × 10–12 cm3 molecule–1 s–1, while the simulation rate constant at 300 K is… Show more
The singlet and triplet potential surfaces for the title reaction were investigated using the CBS-QB3 level of theory. The wave functions for some species exhibited multireference character and required the...
The singlet and triplet potential surfaces for the title reaction were investigated using the CBS-QB3 level of theory. The wave functions for some species exhibited multireference character and required the...
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