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The assignment of optical absorption spectra of protonated anthracene isomers:revisited
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi.
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi.ORCID-id: 0000-0003-0007-0394
(engelsk)Manuskript (preprint) (Annet vitenskapelig)
HSV kategori
Forskningsprogram
Kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-241296OAI: oai:DiVA.org:kth-241296DiVA, id: diva2:1280265
Merknad

QC 20180118

Tilgjengelig fra: 2019-01-18 Laget: 2019-01-18 Sist oppdatert: 2019-01-18bibliografisk kontrollert
Inngår i avhandling
1. Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
Åpne denne publikasjonen i ny fane eller vindu >>Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
2019 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
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.

sted, utgiver, år, opplag, sider
Stockholm, Sweden: KTH Royal Institute of Technology, 2019. s. 59
Serie
TRITA-CBH-FOU ; 2019:4
Emneord
Theoretical study, optical spectra, vibronic effect, polycyclic aromatic molecules
HSV kategori
Forskningsprogram
Teoretisk kemi och biologi
Identifikatorer
urn:nbn:se:kth:diva-241360 (URN)978-91-7873-077-3 (ISBN)
Disputas
2019-02-22, FP41, Roslagstullsbacken 33, våningsplan 4,, Stockholm, 10:00 (engelsk)
Opponent
Veileder
Merknad

QC 20190118

Tilgjengelig fra: 2019-01-18 Laget: 2019-01-18 Sist oppdatert: 2019-01-21bibliografisk kontrollert

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