Molcas Forum

Hanros

Member

Registered: 2017-12-26

Posts: 17

RASSI Oscillator strengths

Hello

I am trying to calculate the oscillator strength between different RASSI states to reproduce an L edge spectra. For the spin free section, the strengths are given as values "from state 1 - to state x"

++ Dipole transition strengths (spin-free states):
   -----------------------------------------------
     for osc. strength at least  1.00000000E-05

      From   To        Osc. strength     Einstein coefficients Ax, Ay, Az (sec-1)    Total A (sec-1)
     -----------------------------------------------------------------------------------------------
         1   12       8.57179494E-03  4.75229607E+10  1.05746972E+11  0.00000000E+00  1.53269933E+11
         1   13       1.96276012E-02  3.51407172E+11  1.47501915E+09  0.00000000E+00  3.52882191E+11
         1   14       3.65555271E-03  0.00000000E+00  0.00000000E+00  6.53673155E+10  6.53673155E+10
         1   15       6.88938360E-03  0.00000000E+00  0.00000000E+00  1.23203255E+11  1.23203255E+11

whereas for the spin-orbit coupled states , the strengths are given as
"to state 1  - from state X" which doesn't make sense as state 1 is the lowest.

     ****************************************************************************************************
      *                                                                                                  *
      *                                    Special properties section                                    *
      *                                                                                                  *
      ****************************************************************************************************


++ Dipole transition strengths (SO states):
   ----------------------------------------
    for osc. strength at least   1.000000000000000E-005

         To  From     Osc. strength   Einstein coefficients Ax, Ay, Az (sec-1)
      Total A (sec-1)
         -----------------------------------------------------------------------
 --------------------
         1    5       1.94669084E-03  1.22585495E+10  2.22259916E+10  0.00000000E+00  3.44845411E+10
         1    6       3.89565594E-03  0.00000000E+00  0.00000000E+00  6.90109962E+10  6.90109962E+10
         1    7       2.80552566E-03  0.00000000E+00  0.00000000E+00  4.97036763E+10  4.97036763E+10
         1    8       2.54131995E-03  1.63725351E+10  2.86506657E+10  0.00000000E+00  4.50232008E+10
         1    9       1.06339857E-04  3.27006178E+08  1.56451102E+09  0.00000000E+00  1.89151720E+09

Could you please help me make sense of this.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: RASSI Oscillator strengths

The oscillator strength is the same from A to B or from B to A.

which doesn't make sense as state 1 is the lowest.

It makes all the sense if you study emission

Hanros

Member

Registered: 2017-12-26

Posts: 17

Re: RASSI Oscillator strengths

The oscillator strength is the from A to B or from B to A.

which doesn't make sense as state 1 is the lowest.

It makes all the sense if you study emission

haha thanks, I now understand these strengths would be used for NIXS and RIXS, however for XAS spectra I can't get spin orbit coupled spectra data e.g oscillator strengths from state A to state B where state A is the lowest state.
Are there any particular keywords?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: RASSI Oscillator strengths

Sorry, it seems the word "same" was missing, read my previous message again.

Hanros

Member

Registered: 2017-12-26

Posts: 17

Re: RASSI Oscillator strengths

Sorry, it seems the word "same" was missing, read my previous message again.

Thanks for the help.