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CATEGORIES:Theoretical Chemistry Informal Seminars
SUMMARY:Application of normal forms and TST to the reactio
n dynamics of quantum wave packets - Dr. Andrej Ju
nginger\, Institute of Theoretical Physics\, Stutt
gart\, Germany
DTSTART;TZID=Europe/London:20141017T120000
DTEND;TZID=Europe/London:20141017T130000
UID:TALK54307AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/54307
DESCRIPTION:Transition state theory (TST) is a powerful framew
ork to describe reactions which are mediated by a
transition state between reactants and products. D
ue to its formulation in phase space and its gener
al assumptions\, it has numerous applications in c
hemistry and physics. However\, because there exis
ts no such phase space in the Schrödinger theory\,
TST cannot be applied directly to spatially exten
ded wave packets as they appear in several quantum
mechanical systems.\n\nIn this talk\, I will pres
ent a general method which allows for the applicat
ion of TST to the dynamics of quantum wave packets
in a variational framework. Within the latter\, t
he original wave function is replaced by an approp
riate trial wave function depending on a set of va
riational parameters\, and the Schrödinger equatio
n is approximately solved by applying a time-depen
dent variational principle. The latter defines a n
oncanonical Hamiltonian system for the variational
parameters\, in which common structures such as g
round or transition states\, dividing surfaces\, r
eactants and products can be identified. \n\nIn or
der to construct a dividing surface which is free
of local recrossings\, a normal form expansion in
variational space is performed. The latter's gener
ating function can be chosen in such a way that it
extracts the normal form of the dynamical equatio
ns as well as canonical coordinates in a natural w
ay. The resulting classical Hamiltonian then direc
tly allows to apply TST to the quantum system. App
lications of the method will be demonstrated for a
model potential within the linear Schrödinger the
ory and for Bose-Einstein condensates as nonlinear
Schrödinger systems.
LOCATION:Pfizer Lecture Theatre Department of Chemistry Len
sfield Road Cambridge Cambridgeshire CB2 3RA
CONTACT:Dr. Judith B. Rommel
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