A detailed potential energy surface of the CH2O+CH3 reaction is built up at the MP2/6-311++G(d,p), MP4SDQ/6-311G(d,p), and QCISD(T)/6-311+G(3df,2p) (single point) levels. Calculated results confirm that the non-Arrhenius behavior of the rate constants is due to the presence of the quantum mechanism tunneling effect.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry