Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32 A(3p x ) Rydberg State: A Nine-Dimensional Quantum Study

The Journal of Physical Chemistry. a
Changjian XieHua Guo

Abstract

The nonadiabatic predissociation dynamics of the hydroxymethyl radical (CH2OH) in its 32A(3p x) state is investigated using a nine-dimensional quantum mechanical model based on an ab initio three coupled diabatic state potential energy matrix. The calculated absorption spectrum, which is dominated by predissociative resonances, is in excellent agreement with experiment. The predissociation is facilitated by two conical intersection seams formed between the 32A(3p x) and 22A(3s) states near the Franck-Condon region. The h and g vectors of energy minimized points on these seams are analyzed using the normal modes of the 32A equilibrium structure. The low-lying predissociative resonances have been assigned and their lifetimes are less than 100 fs and moderately mode specific. The absorption spectrum is dominated by a CO vibrational progression, due apparently to the promotion of an electron from the ground state antibonding πCO* orbital to the carbon Rydberg orbital, which effectively increases the C-O bond order.

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Citations

Oct 27, 2020·The Journal of Physical Chemistry. a·Cate S Anstöter, Spiridoula Matsika
Oct 17, 2019·The Journal of Physical Chemistry. a·Yuchen WangDavid R Yarkony

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