Quantum-mechanical reaction dynamics [Elektronische Ressource] : method development and applications / submitted by Jan Sielk

Quantum-Mechanical ReactionDynamics: Method Development andApplicationsDissertationin fulfillment of the requirementsfor the degreeDr. rer. nat.of the Faculty of Mathematics and Natural Sciencesat Kiel Universitysubmitted byJan SielkKiel, July 2010First referee: Prof. Dr. B. HartkeSecond referee: Prof. Dr. F. TempsDate of the oral examination: October 21, 2010Approved for publication: October 21, 2010Signed: Prof. Dr. L. Kipp, DeanAbstractIn manychemical situations the description of moving nucleias classically treatedparticlesissufficient. However,thisapproximationdoesnotallowforthedescriptionofquantumeffectssuchastunneling,zeropointenergyortheinterferenceofdifferentreaction paths. In such systems a quantum-mechanical treatment of the nuclei isindispensable. InthisworktheprogramsuiteMrPropahasbeenusedandextendedin order to solve the time-dependent nuclear Schrodinger equation.¨Traditional grid approaches to exact quantum dynamics suffer from their expo-nential scaling with dimensionality of the system, which limits the exact treatmentto not more than six degrees of freedom. One approach reducing the computa-tional costs for the representation of the wavefunction has been extended to generaluse within this work. The adaptive basis representation proDG stores the wave-function only at points where it has a non-negligible contribution.