Four-component DFT calculations of phosphorescence parameters / Fyrkomponents DFT-beräkningar av fosforescens-parametrar

Description

Oscillator strengths and transition energies are calculated for several mono-substitutes of benzene and naphthalene molecules. The substituents investigated are chlorine, bromine and iodine. Calculations for these molecules are presented, at the Hartree-Fock and DFT level of theory. The functional used in DFT is CAM-B3LYP.

Links & Downloads

1. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19180

Tags

phosphorescence

benzenes

naphtalenes

mono-substituted

chlorine

bromine

iodine

DFT

DFT-calculations

relativistic

Quantum chemistry

Kvantkemi

Additional Fields

Identifer	oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:liu-19180
Date	January 2009
Creators	Lövgren, Robin
Publisher	Linköpings universitet, Beräkningsfysik
Source Sets	DiVA Archive at Upsalla University
Language	English
Detected Language	English
Type	Student thesis, info:eu-repo/semantics/masterThesis, text
Format	application/pdf
Rights	info:eu-repo/semantics/openAccess