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Dissociation and multiple ionization energies for five polycyclic aromatic hydrocarbon molecules
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 134, no 4, 044301- p.Article in journal (Refereed) Published
Abstract [en]

We have performed density functional theory calculations for a range of neutral, singly, and multiply charged polycyclic aromatic hydrocarbons (PAHs), and their fragmentation products for H-, H+-, C2H2-, and C2H2+-emissions. The adiabatic and vertical ionization energies follow linear dependencies as functions of charge state for all five intact PAHs (naphthalene, biphenylene, anthracene, pyrene, and coronene). First estimates of the total ionization and fragmentation cross sections in ion-PAH collisions display markedly different size dependencies for pericondensed and catacondensed PAH species, reflecting differences in their first ionization energies. The dissociation energies show that the PAHq+-molecules are thermodynamically stable for q <= 2 (naphthalene, biphenylene, and anthracene), q <= 3 (pyrene), and q <= 4 (coronene). PAHs in charge states above these limits may also survive experimental time scales due to the presence of reaction barriers as deduced from explorations of the potential energy surface regions for H+-emissions from all five PAHs and for C2H2+-emission from naphthalene - the smallest PAH.

Place, publisher, year, edition, pages
2011. Vol. 134, no 4, 044301- p.
National Category
Physical Sciences
Research subject
Physics
Identifiers
URN: urn:nbn:se:su:diva-63728DOI: 10.1063/1.3541252ISI: 000286897600044OAI: oai:DiVA.org:su-63728DiVA: diva2:452015
Available from: 2011-10-27 Created: 2011-10-27 Last updated: 2017-12-08Bibliographically approved
In thesis
1. Ionization and Fragmentation of Complex Molecules and Clusters: Biomolecules and Polycyclic Aromatic Hydrocarbons
Open this publication in new window or tab >>Ionization and Fragmentation of Complex Molecules and Clusters: Biomolecules and Polycyclic Aromatic Hydrocarbons
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This work deals with ionization and fragmentation of biomolecules and polycyclic aromatic hydrocarbon (PAH) molecules. They are studied in the gas phase both as isolated molecules and as weakly bound clusters. The purpose of the experimental and theoretical investigations are to elucidate charge and energy transfer and related redistribution processes, as well as fragmentation behaviors.

The first part of this thesis presents results from studies on biomolecular ions, in particular nucleotides and peptides, which are primarily examined in electron capture induced dissociation processes. These investigations are relevant for the better understanding of radiation damage to DNA and processes involved in the sequencing of proteins. It is found that the immediate environment have a decisive influence on the fragmentation behaviors. Evaporation of surrounding molecules protect the biomolecules, but their effect on the electronic structure may also enhance or suppress different fragmentation channels.

In the second part of the thesis, results from studies on PAH molecules are presented. Experimentally, their properties are mainly probed through collisions with atomic ion projectiles having kilo-electronvolt kinetic energies. As a widespread pollutant on Earth, and as a family of abundant molecules in space, PAHs are not only relevant from an environmental and health perspective, but they are also important for the understanding of the universe. The present results relate to the stabilities of these molecules, both in isolated form and in clusters, when heated or multiply ionized. It is found to be easier to remove several electrons from clusters of PAH molecules than from isolated PAHs, and fission processes determine their ultimate stabilities. Heated low-charge state clusters of PAHs undergo long evaporation sequences once these have started. For isolated and heated PAHs, internal structural rearrangements are demonstrated to be important in the fragmentation processes.

Place, publisher, year, edition, pages
Stockholm: Department of Physics, Stockholm University, 2011. 168 p.
National Category
Physical Sciences
Research subject
Physics
Identifiers
urn:nbn:se:su:diva-63733 (URN)978-91-7447-399-5 (ISBN)
Public defence
2011-12-02, lecture room FB53, AlbaNova universitetscentrum, Roslagstullsbacken 21, Stockholm, 13:00 (English)
Opponent
Supervisors
Available from: 2011-11-10 Created: 2011-10-27 Last updated: 2011-11-01Bibliographically approved

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