Molecular dynamics radical-surface interactions

The present analysis relies on - and extends - the comprehensive theoretical study of Refs. [23,24] on the multi-state interactions in the manifold of the X — E states of Bz+. Like this recent work, it utilizes an ab initio quantum-dynamical approach. In Refs. [23,24] we have, in addition, identified strong coupling effects between the B — C and B — D electronic states, caused by additional conical intersections between their potential energy surfaces. A whole sequence of stepwise femtosecond internal conversion processes results [24]. Such sequential internal conversion processes are of general importance as is evidenced indirectly by the fluorescence and fragmentation dynamics of organic closed-shell molecules and radical cations [49,50]. It is therefore to be expected that the present approach and results may be of relevance for many other medium-sized molecular systems. 

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