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SUMMARY:Application of normal forms and TST to the reaction dynamics of qu
 antum wave packets - Dr. Andrej Junginger\, University of Stuttgart\, Inst
 itute of Theoretical Physics\, Stuttgart\, Germany
DTSTART:20150116T120000Z
DTEND:20150116T130000Z
UID:TALK56010@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:Transition state theory (TST) is a powerful framework to descr
 ibe reactions which are mediated by a transition state between reactants a
 nd products. Due to its formulation in phase space and its general assumpt
 ions\, it has numerous applications in chemistry and physics. However\, be
 cause there exists no such phase space in the Schrödinger theory\, TST ca
 nnot be applied directly to spatially extended wave packets as they appear
  in several quantum mechanical systems.\n\nIn this talk\, I will present a
  general method which allows for the application of TST to the dynamics of
  quantum wave packets in a variational framework. Within the latter\, the 
 original wave function is replaced by an appropriate trial wave function d
 epending on a set of variational parameters\, and the Schrödinger equatio
 n is approximately solved by applying a time-dependent variational princip
 le. The latter defines a noncanonical Hamiltonian system for the variation
 al parameters\, in which common structures such as ground or transition st
 ates\, dividing surfaces\, reactants and products can be identified. \n\nI
 n order to construct a dividing surface which is free of local recrossings
 \, a normal form expansion in variational space is performed. The latter's
  generating function can be chosen in such a way that it extracts the norm
 al form of the dynamical equations as well as canonical coordinates in a n
 atural way. The resulting classical Hamiltonian then directly allows to ap
 ply TST to the quantum system. Applications of the method will be demonstr
 ated for a model potential within the linear Schrödinger theory and for B
 ose-Einstein condensates as nonlinear Schrödinger systems. 
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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