Time-Dependent Quantum Reactive Scattering in Hyperspherical Coordinates

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dc.contributor.advisorParker, Gregory A.
dc.creatorCrawford, Jeffrey James
dc.date.accessioned2019-04-27T21:31:23Z
dc.date.available2019-04-27T21:31:23Z
dc.date.issued2013
dc.description.abstractWe present a time-dependent hyperspherical, wave packet method for calculating three atom state-to-state S-matrix elements.
dc.description.abstractThe wave packet is propagated in time using adiabatically adjusting, principal axes hyperspherical (APH) coordinates that treat all arrangement channels equivalently, allowing the simultaneous analysis of the products in all three arrangement channels.
dc.description.abstractWe take advantage of the symmetry of the potential energy surface and decompose the initial wave packet into its component irreducible representations, propagating each component separately.
dc.description.abstractEach packet is analyzed by projecting it onto the hyperspherical basis at a fixed, asymptotic hyperradius, and
dc.description.abstractirreducible representation dependent S-matrix elements are obtained by matching the hyperspherical projections to symmetry-adapted Jacobi coordinate boundary conditions.
dc.description.abstractWe obtain arrangement channel-dependent S-matrix elements as linear combinations of the irreducible representation dependent elements.
dc.description.abstractWe derive and implement a new three-dimensional Sylvester-like algorithm that reduces the number of multiplications required to apply the Hamiltonian to the wave packet, dramatically increasing the computational efficiency.
dc.description.abstractA convergence study is presented to show the behavior of the results as the initial parameters are varied and to determine the values of those parameters that give accurate results.
dc.description.abstractState-to-state H+H2 and F+H2 results for zero total angular momentum are presented and show excellent agreement with time-independent benchmark results.
dc.format.extent199 pages
dc.format.mediumapplication.pdf
dc.identifier99265374802042
dc.identifier.urihttps://hdl.handle.net/11244/318903
dc.languageen_US
dc.relation.requiresAdobe Acrobat Reader
dc.subjectQuantum scattering
dc.subjectScattering (Mathematics)
dc.subjectS-matrix theory
dc.subjectWave packets
dc.thesis.degreePh.D.
dc.titleTime-Dependent Quantum Reactive Scattering in Hyperspherical Coordinates
dc.typetext
dc.typedocument
ou.groupCollege of Arts and Sciences::Homer L. Dodge Department of Physics and Astronomy

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