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The assignment of optical absorption spectra of protonated anthracene isomers:revisited
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
(English)Manuscript (preprint) (Other academic)
National Category
Theoretical Chemistry
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-241296OAI: oai:DiVA.org:kth-241296DiVA, id: diva2:1280265
Note

QC 20180118

Available from: 2019-01-18 Created: 2019-01-18 Last updated: 2019-01-18Bibliographically approved
In thesis
1. Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
Open this publication in new window or tab >>Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Polycyclic aromatic molecules are of great interest owing to their many important applications in chemistry and have therefore been the focus of investigations for over half a century with spectroscopic techniques. This thesis is devoted to the modeling of vibrationally resolved optical spectra of polycyclic aromatic molecules. The general goal is to demonstrate the importance of nuclear motion on the electronic spectra and provide reliable spectral assignments and spectral fingerprints to distinguish different molecular isomers that are often not possible to be identified by experiments alone. In this thesis, four sets of polycyclic aromatic molecules have been systematically studied by using quantum chemistry methods. The simulated vibronic spectra are in good agreement with their experimental counterparts, which enables to provide correct reassignments for the electronic spectra.

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2019. p. 59
Series
TRITA-CBH-FOU ; 2019:4
Keywords
Theoretical study, optical spectra, vibronic effect, polycyclic aromatic molecules
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-241360 (URN)978-91-7873-077-3 (ISBN)
Public defence
2019-02-22, FP41, Roslagstullsbacken 33, våningsplan 4,, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20190118

Available from: 2019-01-18 Created: 2019-01-18 Last updated: 2019-01-21Bibliographically approved

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CiteExportLink to record
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Citation style
  • apa
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Language
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Output format
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