Sökning: onr:"swepub:oai:DiVA.org:kth-241360" >
Theoretical Studies...
Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
-
- Li, Junfeng, 1982- (författare)
- KTH,Teoretisk kemi och biologi,Yi Luo's group
-
- Luo, Yi, Professor (preses)
- KTH,Teoretisk kemi och biologi
-
- Rizzo, Antonio, Professor (opponent)
- Consiglio Nazionale delle Ricerche (CNR)
-
(creator_code:org_t)
- ISBN 9789178730773
- Stockholm, Sweden : KTH Royal Institute of Technology, 2019
- Engelska 59 s.
-
Serie: TRITA-CBH-FOU ; 2019:4
- Relaterad länk:
-
https://kth.diva-por... (primary) (Raw object)
-
visa fler...
-
https://urn.kb.se/re...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Theoretical study
- optical spectra
- vibronic effect
- polycyclic aromatic molecules
- Theoretical Chemistry and Biology
- Teoretisk kemi och biologi
Publikations- och innehållstyp
- vet (ämneskategori)
- dok (ämneskategori)
Hitta via bibliotek
Till lärosätets databas