A. J. Johnsen,1 A. B. Alekseyev,2 G. G. Balint-Kurti,3 M. Brouard,1 Alex Brown,4 R. J. Buenker,2 E. K. Campbell,1 and D. B. Kokh2
1The Department of Chemistry, University of Oxford, The Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, United Kingdom
2Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universität, Gaussstr. 20,
D-42119 Wuppertal, Germany
3Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
4Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada
Abstract
A fully quantum mechanical dynamical calculation on the photodissociation of molecular chlorine is presented. The magnitudes and phases of all the relevant photofragment T-matrices have been calculated, making this study the computational equivalent of a "complete experiment," where all the possible parameters defining an experiment have been determined. The results are used to simulate cross-sections and angular momentum polarization information which may be compared with experimental data. The calculations rigorously confirm the currently accepted mechanism for the UV photodissociation of Cl2, in which the majority of the products exit on the 1Π1u state, with non-adiabatic couplings to the A1Π1u and several other Ω= 1 states, and a small contribution from the B3Π0+u state present at longer wavelengths.
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Last updated May 18, 2012.