Page 1 of 1

how to draw vector of triplet transition dipole moment ?

Posted: 04 Jun 2019, 03:19
by yflchem
Dear all,
I read a paper “Influences of host molecules on emitting dipole orientation of phosphorescent iridium complexes”.
As shown in “the Density functional theory (DFT) calculation method: Optimized geometries and isosurfaces of electrostatic potentials (ESP) were carried out using Gaussian09 with B3LYP functional, 6-31g(d) basis set for all atoms. The triplet transition dipole moments of iridium emitters were calculated using dalton2013 program and the LANL2DZ ecp basis set for Ir, 6-31g(d) basis set for all other atoms in the time-dependent DFT calculations”, the triplet transition dipole moment can be obtained as follow(Figure1, attachment):

Based on the Density functional theory (DFT) calculation method, I have completed the calculation and I want to ask you some questions. In the outputfile, some data can be found as follow(Figure 2, attachment):


Question 1:Here, the triplet transition dipole moments of Tx, Ty and Tz are (0.058669, -0.027149, -0.025562), (-0.094487, 0.032534, 0.047803) and (-0.051155, 0.022539 ,0.018149)? Moreover, I also found the data (Figure 3, attachment):

Question 2: The total triplet transition dipole moment is (0.122, 4.800E-02, 5.717E-02)?
Question 3: If I want to draw the TMD vector, the date can be employed, that is, Tx, Ty and Tz (0.058669, -0.027149, -0.025562), (-0.094487, 0.032534, 0.047803) and (-0.051155, 0.022539 ,0.018149), total triplet transition dipole moment (0.122, 4.800E-02, 5.717E-02). Is this right?
Looking forward to your reply!
Thank everyone!!