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Quantum dynamical effects in complex chemical systems


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Title: Quantum dynamical effects in complex chemical systems
Authors: Svensson, S. Karl-Mikael
Issue Date: 12-May-2020
University: University of Gothenburg. Faculty of Science
Institution: Department of Chemistry and Molecular Biology ; Institutionen för kemi och molekylärbiologi
Parts of work: I. Formation of the Hydroxyl Radical by Radiative Association, S. K.-M. Svensson, M. Gustafsson, G. Nyman (2015) J. Phys. Chem. A, 119 (50), 12263-12269,
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II. Dynamics of Gaussian Wigner functions derived from a timedependent variational principle, J. A. Poulsen, S. K.-M. Svensson, G. Nyman (2017) AIP Advances, 7 (11), 115018
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III. Classical Wigner Model Based on a Feynman Path Integral Open Polymer, S. K.-M. Svensson, J. A. Poulsen, G. Nyman (2020) J. Chem. Phys., 152 (9), 094111
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IV. Calculation of Reaction Rate Constants From a Classical Wigner Model Based on a Feynman Path Integral Open Polymer, S. K.-M. Svensson, J. A. Poulsen, G. Nyman, (manuskript)
Date of Defence: 2020-06-09
Disputation: Tisdagen den 9 juni 2020, kl. 9.00, Hörsal Carl Kylberg, Medicinaregatan 7B
Degree: Doctor of Philosophy
Publication type: Doctoral thesis
Keywords: Quantum dynamics
Radiative association
Classical Wigner method
Feynman path integral
Reaction rate constants
Wigner phase space
Abstract: When using mathematical models to computationally investigate a chemical system it is important that the methods used are accurate enough to account for the relevant properties of the system and at the same time simple enough to be computationally affordable. This thesis presents research that so far has resulted in three published papers and one unpublished manuscript. It concerns the application and development of computational methods for chemistry, with some extra emphasis on the calculation... more
ISBN: 978-91-7833-922-8 (Tryck)
978-91-7833-923-5 (PDF)
URI: http://hdl.handle.net/2077/64131
Appears in Collections:Doctoral Theses from University of Gothenburg / Doktorsavhandlingar från Göteborgs universitet
Doctoral Theses / Doktorsavhandlingar Institutionen för kemi och molekylärbiologi

 

 

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