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Calculations of photoelectron spectra of small water clusters using the independent molecule model
Thesis title in Czech: Výpočty fotoelektronových spekter malých vodních clusterů pomocí modelu nezávislých molekul
Thesis title in English: Calculations of photoelectron spectra of small water clusters using the independent molecule model
Key words: fotoionizace, parametry asymetrie, účinný průřez, kvantová interference, vodní molekulární clustery, molekulární struktura
English key words: photoionization, asymmetry parameters, cross section, quantum interference, water molecular clusters, molecular structure
Academic year of topic announcement: 2019/2020
Type of assignment: Bachelor's thesis
Thesis language: angličtina
Department: Institute of Theoretical Physics (32-UTF)
Supervisor: Mgr. Zdeněk Mašín, Ph.D.
Author: hidden - assigned and confirmed by the Study Dept.
Date of registration: 01.10.2019
Date of assignment: 03.12.2019
Confirmed by Study dept. on: 17.12.2019
Date and time of defence: 08.09.2020 09:00
Date of electronic submission:30.07.2020
Date of submission of printed version:30.07.2020
Date of proceeded defence: 08.09.2020
Reviewers: doc. RNDr. Martin Čížek, Ph.D.
Familiarization with elementary theory of molecular photoionization, properties of photoionization amplitudes and frame transformation from the laboratory to the molecular frame. Implementation of computer programs for computation of cluster photoelectron spectrum.
F. Blanco, L. Ellis-Gibbings, and G. García, Chemical Physics Letters 645, 71 (2016).
M. E. Rose, Elementary Theory of Angular Momentum.
P.G. Burke, in Atomic Processes and Application, edited by P.G. Burke and B.L. Moiseiwitsch (Elsevier, 1976), pp. 199–248.
Preliminary scope of work in English
Molecular clusters are a type of material with different properties from those of an isolated molecule and a bulk solid. Contemporary experimental techniques (supersonic jet expansion) are capable of preparing clusters of water molecules of various sizes which can serve for example as a model for the immediate environment surrounding the subunits of DNA. However, the experiment is not able to control very well the geometries of the clusters that are prepared. The goal of this project would be to investigate the potential of photoelectron spectroscopy (i.e. photoionization) to reconstruct the cluster geometry. The idea is to generate the cluster’s photoelectron spectrum using a coherent combination of photoionization amplitudes for the constituent molecules of water and to study the spectrum as a function of the cluster geometry with the goal, perhaps, to reconstruct the whole or at least some aspects of the cluster geometry.
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