[Wien] dipole transition matrix element
Robert Laskowski
rolask at theochem.tuwien.ac.at
Fri May 6 14:42:25 CEST 2011
Hi,
I have a version of the optic program that can do this for s and p cores
states.
Robert
On Friday 06 May 2011 14:27:31 Nikolay wrote:
> Dear all,
> I would like to calculate for simulation of RXES following matrix element:
> <i|d|f>
> where i is a core state, d is a dipole operator and f is a final state.
> As far as I understand, I can calculate only square of this matrix element
>
> |<i|d|f>|^2 using TETRA and XPEC as
> |<i|d|f>|^2 = DOS * M
>
> where DOS is dipole allowed density of states and M is a radial transition
> probability. Is there any way to extract unsquared matrix element from
> Wien2k simulation? Best regards,
> Nikolay Smolentsev
> --
> Master student at
> ID26, European Synchrotron Radiation Facility, Grenoble, France
> Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia
>
>
>
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--
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry,
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675 Fax +43 1 58801 15698
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