Laser control of torsional nuclear wave packet dynamics via conical intersections [Elektronische Ressource] = Laserkontrolle der Torsionsbewegungen von Kernwellenpaketen über konische Durchschneidungen / Steffen Belz

Laser Control ofTorsional Nuclear Wave Packet Dynamicsvia Conical IntersectionsLaserkontrolle derTorsionsbewegungen von Kernwellenpaketenub er konische DurchschneidungenInauguraldissertationzur Erlangung des Grades einesDoktors der Naturwissenschaftenam Fachbereich Biologie, Chemie, Pharmazieder Freien Universit at Berlinvorgelegt vonSte en Belzaus NeustrelitzBerlin 2011Erstgutachter/in: Monika Leibscher, Ph.D.Zweitgutach Prof. Dr. J orn ManzTag der Disputation: 16.02.2011’Finally, the molecular dynamical simulation is only as good as the new insight it is able tosupply. This task is beyond the scope of this chapter and depends mainly on humaningenuity.’Ronnie Koslo , Dynamics of Molecules and Chemical Reactions [1]AbstractIn the following thesis, quantum dynamical simulations and control of the photo-inducedtorsion about double bonds via a conical intersection are investigated. For three modelsystems, the dideuterio-methaniminium cation, the fulvene molecule, and the 4-(4-oxo-2,5-cyclohexadienylidene)-1,4-dihydropyridine, the nuclear dynamics after excitation by fem-tosecond laser pulses is considered. The simulations are carried out on two coupled ab initiopotential energy surfaces for one to three nuclear degrees of freedom.