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CI techniques for spin-dependent properties: a theoretical analysis of predissociation of OH in its lowest excited state

AutorLara Castells, María Pilar de ; Palmieri, P.; Mitrushchenkov, Alexander O.
Fecha de publicación1999
EditorCSIC - Instituto de Física Fundamental (IFF)
CitaciónEuropean Research Conference on Relativistic Effects in Heavy-Elements Chemistry and Physics, Relativistic Quantum Chemistry. European Research Foundation, 10-15 April 1999, Acquafredda di Maratea, Italy
ResumenThe state specific c predissociation of OH/OD in its lowest electronically excited state 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 renewed 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.
URIhttp://hdl.handle.net/10261/99903
Aparece en las colecciones: (CFMAC-IFF) Comunicaciones congresos
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