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Insertion and abstraction pathways in the reaction O(1D2) + H2-->OH+H
F J Aoiz1, L Bañares, J F Castillo
1Departmento de Química Física, Facultad de Quíimica, Universidad Complutense, Madrid, Spain.
Physical Review Letters
|April 6, 2001
Abstract:
Rigorous quantum dynamical calculations have been performed on the ground 1 1A' and first excited 1 1A" electronic states of the title reaction, employing the most accurate potential energy surfaces available. Product rovibrational quantum state populations and rotational angular momentum alignment parameters are reported, and are compared with new experimental, and quasiclassical trajectory calculated results. The quantum calculations agree quantitatively with experiment, and reveal unequivocally that the 1 1A" excited state participates in the reaction.