QR-DFT cross-section equation

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thomasmalcomson
Posts: 2
Joined: 04 Sep 2020, 09:43
First name(s): Thomas
Last name(s): Malcomson
Affiliation: Lancaster University
Country: United Kingdom

QR-DFT cross-section equation

Post by thomasmalcomson » 04 Sep 2020, 10:40

I'm looking for a bit of clarification on the form of the equation utilised to convert from the transition probabilities ('delta'(TP)) to the cross sectional values ('sigma'(TP)) provided in the output table.

The equation is quoted in the .out file as having the form:
8*pi^3*alpha^2*hbar/e^4 * E^2*D
with a FWHM of 0.1 eV

I'm trying to define each of the terms and understand the link between this form and those provided in:
https://pubs.rsc.org/en/Content/Article ... ivAbstract (equations 1, 7, 10)
and
https://pubs.acs.org/doi/pdf/10.1021/ct501113y (equation 89)

Any help in building my understanding of this would be greatly appreciated.

Regards
Thomas

hjaaj
Posts: 394
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: QR-DFT cross-section equation

Post by hjaaj » 06 Sep 2020, 14:26

search for 'two-photon absorption units' in the search field here on dalton forum

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