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Spin-orbit interaction mediated molecular dissociation
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Show others and affiliations
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 18, p. 184304-Article in journal (Refereed) Published
Abstract [en]

The effect of the spin-orbit interaction to photofragmentation is investigated in the mercury(II) bromide (HgBr2) molecule. Changes in the fragmentation between the two spin-orbit components of Hg 5d photoionization, as well as within the molecular-field-splitted levels of these components are observed. Dissociation subsequent to photoionization is studied with synchrotron radiation and photoelectron-photoion coincidence spectroscopy. The experimental results are accompanied by relativistic ab initio analysis of the photoelectron spectrum.

Place, publisher, year, edition, pages
2014. Vol. 140, no 18, p. 184304-
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-147743DOI: 10.1063/1.4873718ISI: 000336782700068Scopus ID: 2-s2.0-84904799578OAI: oai:DiVA.org:kth-147743DiVA, id: diva2:732584
Note

QC 20140704

Available from: 2014-07-04 Created: 2014-07-03 Last updated: 2018-04-27Bibliographically approved
In thesis
1. Quantum and quantum-classical calculations of core-ionized molecules in varied environments
Open this publication in new window or tab >>Quantum and quantum-classical calculations of core-ionized molecules in varied environments
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. In the QM/MM studies of ethanol-water mixtures and molecules physisorbed on silver surfaces the structures are provided by classical molecular dynamics simulations to analyze the distribution of the binding energies of core-orbitals and effects of their surroundings. In the case of polymethyl methacrylate polymer the impact of a QM-MM boundary and a polymeric environment are studied. The theoretical backgrounds of the computational methods applied and the obtained results are discussed.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2018. p. 77
Series
TRITA-CBH-FOU ; 2018:20
Keywords
Electron spectroscopy, UPS, XPS, photodissociation, binding energy, ionization potential, computational, electronic structure, self-consistent field, DFT, QM/MM, gas phase, liquid, solution, physisorption, metallic surface, polymer, charge transfer
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-226919 (URN)978-952-62-1882-3 (ISBN)978-952-62-1883-0 (ISBN)
Public defence
2018-06-01, IT116, Univesity of Oulu, Pentti Kaiteran katu 1, 90014 Oulu, Finland, Oulu, 12:00 (English)
Opponent
Supervisors
Note

This thesis is for a double degree PhD done in KTH Royal institute of Technology and University of Oulu.

QC 20180502

Available from: 2018-05-02 Created: 2018-04-27 Last updated: 2018-05-08Bibliographically approved

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