Sebastian Mai, Philipp Marquetand, Leticia Gonzalez
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the Surface Hopping including ARbitrary Couplings (Sharc) method, intersystem crossing processes caused by spin-orbit coupling are found occuring on an ultrafast time scale (below 100 fs) and thus competing with internal conversion. Comparing the dynamics including singlet and triplet states to the singlet-only dynamics, very different results are obtained for the populations of the respective states. However, the vibrational motion in the triplet manifold very much resembles the one in the singlet manifold. Consequently, the contribution of the triplet states may be difficult to detect in a broad range of experiments.
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http://arxiv.org/abs/1302.1438
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