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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. [Pg.216]


See other pages where Molecular dynamics radical-surface interactions is mentioned: [Pg.2]    [Pg.1]    [Pg.108]    [Pg.595]    [Pg.334]    [Pg.63]    [Pg.536]    [Pg.199]    [Pg.471]    [Pg.279]    [Pg.100]    [Pg.247]    [Pg.3808]    [Pg.263]    [Pg.266]    [Pg.98]    [Pg.121]    [Pg.3807]    [Pg.190]    [Pg.65]    [Pg.551]   
See also in sourсe #XX -- [ Pg.254 ]




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Dynamical interaction

Interacting Surface

Interacting radicals

Molecular Radicals

Molecular dynamics interactions

Molecular interactions

Molecular interactive

Molecular surface

Radical-surface interactions

Radical-surface interactions radicals

Surface radicals

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