Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn-Sham level of theory
2012 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 531, 229-235 p.Article in journal (Refereed) Published
A theoretical characterization of the phosphorescence decay traces of a prototypical platinum (II) organic chromophore has been conducted. The phosphorescence wavelength and radiative lifetime are predicted to equal 544 nm and 160 mu s, respectively. The third triplet state is assigned as participator in the inter-system crossing and is predicted to have a phosphorescence decay rate 12 times larger than that of the lowest triplet state. This result offers an explanation for the experimentally observed double exponential decay. The self-consistent field (SCF) optimization of the electron density was accomplished only after introducing algorithmic improvements, now incorporated in the DIRAC program.
Place, publisher, year, edition, pages
Elsevier , 2012. Vol. 531, 229-235 p.
National CategoryEngineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-76800DOI: 10.1016/j.cplett.2012.02.012ISI: 000301931800044OAI: oai:DiVA.org:liu-76800DiVA: diva2:516856
Funding Agencies|Swedish Research Council|621-2010-5014|2012-04-202012-04-202012-04-20