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QR-DFT cross-section equation

Posted: 04 Sep 2020, 10:40
by thomasmalcomson
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

Re: QR-DFT cross-section equation

Posted: 06 Sep 2020, 14:26
by hjaaj
search for 'two-photon absorption units' in the search field here on dalton forum