Abstract
Quantum scattering calculations on collisional rotational and vibrational energy transfer in small hydrocarbon reactive intermediates are highlighted. This review focuses on recent theoretical studies of energy transfer in methylene (CH2), in both its ground triplet 3 B 1 and low-lying singlet 1 A 1 electronic states, and in the methyl (CH3) radical. Propensities in the state-to-state cross sections are shown to depend upon the two types of anisotropies that are present in potential energy surfaces of systems involving nonlinear polyatomic molecules. Computed rate constants for rotational and vibrational relaxation are compared with available experimental data. In addition, collisional transfer between the CH2 and states is addressed. Collision-induced intersystem crossing is shown to be mediated by spectroscopically perturbed rotational levels of mixed electronic character.
Published Version
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