[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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