A classical trajectory study of the Ã-state photodissociation of the water molecule

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Abstract
Both two-and three-dimensional classical trajectory studies have been made for the photodissociation of H2O in the first absorption band. Wigner density functions have been used in sampling the initial conditions for trajectories after a Franck–Condon excitation. Final vibrational and rotational distributions of the dissociation fragment OH(X2Π) have been obtained and compared with experimental and quantum-mechanical results. The relative population ratios of the first three vibrational states of OH at E=–1.62 eV (157 nm photons) are calculated to be 1:0.89:0.63, which compare well with the experimental ratios 1:0.96:0.58 and with quantum infinite-order-sudden (IOS) ratios 1:0.81:0.53. The rotational distributions of OH obtained from the two-dimensional trajectory calculations agree with the quantum results but not with the experimental distributions which have peaks at j= 1. Three-dimensional trajectory results give rotational distributions matching quite well with the experimental findings. A total absorption cross-section has also been obtained in agreement with experiment.

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