Singlet and triplet potential surfaces for the O2+C2H4 reaction.

Abstract

Electronic structure calculations at the CASSCF and UB3LYP levels of theory with the aug-cc-pVDZ basis set were used to characterize structures, vibrational frequencies, and energies for stationary points on the ground state triplet and singlet O(2)+C(2)H(4) potential energy surfaces (PESs). Spin-orbit couplings between the PESs were calculated using state… (More)
DOI: 10.1063/1.3490480

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