Spin-dependent and Coriolis interactions by an improved configuration interaction treatment: predissociation of excited fine structure levels of OH/OD |
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| Authors: | Maria Pilar De Lara Castells Alexander O. Mitrushenkov Paolo Palmieri Frèdèric Le Quèrè Cèline Leonard Pavel Rosmus |
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| Affiliation: | 1. Dipartimento di Chimica Fisica ed Inorganica , Università di Bologne , Viale Risorgimento 4, 40136, Bologna, Italy;2. Theoretical Chemistry Group , Universitè de Marne-la-Vallè , F-77454, Marne-la-Vallè, France |
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| Abstract: | The state specific predissociation of OH/OD in its lowest electronically excited state (A2Σ+,v',N',F1/F2) is investigated by time dependent wave packet propagation techniques. To improve the accuracy of the potential energy curves, spin-orbit, spin-spin and rotational interactions required for the treatment, we have refined our CI techniques, using optimal orbitals for each of the electronic states. Potential energy curves, matrix elements and lifetimes of the rotational sublevels are compared with experiment and with theoretical values from multichannel scattering theory |
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