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Quantum dynamical effects in complex chemical systems

Doktorsavhandling
Författare S. Karl-Mikael Svensson
Datum för examination 2020-06-09
Opponent at public defense Professor Stuart Althorpe, Department of Chemistry, University of Cambridge
ISBN 978-91-7833-922-8
Publiceringsår 2020
Publicerad vid Institutionen för kemi och molekylärbiologi
Språk en
Ämnesord Quantum dynamics, Radiative association, Classical Wigner method, Feynman path integral, Reaction rate constants, Wigner phase space
Ämneskategorier Kemisk fysik, Kinetik, Teoretisk kemi, Kemisk fysik, Fysikalisk kemi

Sammanfattning

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 This thesis presents research that so far has resulted in three published papers and one unpublished manuscript.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 of reaction rate constants. In astrochemistry radiative association is a relevant reaction mechanism for the formation of molecules. The rate constants for such reactions are often difficult to obtain though experiments. In the first published paper of the thesis a rate constant for the formation of the hydroxyl radical, through the radiative association of atomic oxygen and hydrogen, is presented. This rate constant was calculated by a combination of different methods and should be an improvement over previously available rate constants. In the second published paper of this thesis two kinds of basis functions, for use with a variational principle for the dynamics of quantum distributions in phase space, i.e. Wigner functions, is presented. These are tested on model systems and found to have some appealing properties. The classical Wigner method is an approximate method of simulation, where an initial quantum distribution is propagated in time with classical mechanics. In the third published paper of this thesis a new method of sampling the initial quantum distribution, with an imaginary time Feynman path integral, is derived and tested on model systems. In the unpublished manuscript, this new method is applied to reaction rate constants and tested on two model systems. The new sampling method shows some promise for future applications.

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