Phosphorescence Emission spectra

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s.das
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Joined: 01 Apr 2015, 03:56
First name(s): sharmistha
Last name(s): das
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Country: India

Phosphorescence Emission spectra

Post by s.das » 02 Apr 2015, 18:57

I have tried to do the phosphorescence emission for water molecule using .PHOSPHORESCENCE keyword.
The job was terminated normally. But I am not able to draw the emission spectra using any tools. There is no clear information in the DALTON user manual regarding this.

I am attaching the .dal and .mol files for your ready reference.

Can anybody help me out?


With Regards,
Sharmistha
Attachments
water_dft.out
(42.31 KiB) Downloaded 184 times
water_dft.dal
(186 Bytes) Downloaded 227 times
water_dft.mol
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hjaaj
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First name(s): Hans Jørgen
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Affiliation: Universith of Southern Denmark
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Re: Phosphorescence Emission spectra

Post by hjaaj » 02 Apr 2015, 19:27

1. You do not need to upload the .dal and the .mol file - they are included in the .out file.
2. In your output file I find:
Phosphorescence electric dipole transition rates
from excited states of symmetry 2 ( B1 )
to the ground state of symmetry 1
----------------------------------

(H_SO: Full spin-orbit integrals used.)

Phosphorescence transition rate from excited state no. 1
(Triplet->singlet transition, high-temperature limit)

Transition energy: 11.158 eV

Partial rates (H_SO): X-polarization 0.0000 Transition moment : 0.00
Partial rates (H_SO): Y-polarization 909.77 Transition moment : 7.849E-04
Partial rates (H_SO): Z-polarization 2970.6 Transition moment : 1.418E-03

Oscillator strength (H_SO) 7.182E-07
Total transition rate (H_SO) 1.293E+03 s-1
Total phosphorescence lifetime (H_SO) 7.731E-04 s
This is clear to me. What is unclear to you?

s.das
Posts: 11
Joined: 01 Apr 2015, 03:56
First name(s): sharmistha
Last name(s): das
Affiliation: student
Country: India

Re: Phosphorescence Emission spectra

Post by s.das » 07 Apr 2015, 19:55

Hi,
actually I am not able to draw the phosphorescence emission spectra (Oscillation strength vs emission wavelength) because this out file gave only one data.

How do I draw the vibronic emission spectra?

kennethruud
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First name(s): Kenneth
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Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Phosphorescence Emission spectra

Post by kennethruud » 07 Apr 2015, 21:10

Hi!

When you ask for a phosphorescence calculation, Dalton will provide you with the electronic phosphorescence transition moment, which is what you have obtained for a particular electronic state. In order to make it more "experimental", you may of course add broadening in a phenomenological way yourself.

However, a vibronic phosphorescence spectrum is something very much more elaborate. In particular, you will need to calculate Franck-Condon parameters, possibly also higher-order corrections such as Herzberg-Teller corrections. Dalton cannot do this by itself, but through finite-difference calculations, you may be able to obtain the data needed for a program such as FCClasses by Fabrizio Santoro in order to simulate a full vibronic phosphorescence spectrum (http://www.pi.iccom.cnr.it/fcclasses).


Best regards,

Kenneth

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