Oscillator Strength of Phosphorescence spectrum

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cozch
Posts: 4
Joined: 15 Mar 2018, 09:03
First name(s): cong
Last name(s): zhang
Affiliation: iamczhang@163.com
Country: China

Oscillator Strength of Phosphorescence spectrum

Post by cozch » 21 Mar 2018, 10:19

Hi everyone
I am working with Phosphorescence spectrum of Pt complex. I have simulated spectra with the wavelength and Oscillator strength from Dalton2017 as well as Gauss Broadening function. After compared with experimental spectra, It is found that, the wavelength match experiment quite well, but the Oscillator strength is rather odd. The biggest f is 3.89E-03 and smallest f is 2.56E-05. The wavelength 455.048 nm should be the strongest phosphorus spectra in exp, but f is only 3.27E-04. The wavelength 478.098 nm should be the second absorption peak, but the f is only 2.56E-05.
The dal setting is :

**DALTON INPUT
.DIRECT
.PARALLEL
.RUN RESPONSE
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.DFT
B3LYP
*SCF INPUT
**RESPONS
*QUADRATIC
.ECPHOS
.PHOSPHORESCENCE
.PRINT
5
.ROOTS
5
**END OF INPUT



So my question is following:
how to calculated the correct Oscillator strength? Is there anything wrong in my setting?
How to simulate the phosphorus spectrum?

Thanks.

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