TY - JOUR
T1 - Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory
AU - Norman, Patrick
AU - Jensen, Hans Jørgen Aagaard
PY - 2012
Y1 - 2012
N2 - 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 μs, respectively. The third triplet state is assigned as participator in the intersystem 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.
AB - 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 μs, respectively. The third triplet state is assigned as participator in the intersystem 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.
U2 - 10.1016/j.cplett.2012.02.012
DO - 10.1016/j.cplett.2012.02.012
M3 - Journal article
SN - 0009-2614
VL - 531
SP - 229
EP - 235
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -