Molcas Forum

amanuv

Member

Registered: 2019-05-07

Posts: 12

[SOLVED] Crystal field parameters of total J for a system contain Eu2+

Hi Everyone,
I am computing crystal field parameter for a system containing metal Eu2+, total J=7/2, which has f7 configuration equivalent to Gd3+. For computing the crystal field parameter, my input was:

&single_aniso
mltp
4
2 2 2 2

This provided me crystal field parameters for each multiplet for ground J in Eu2+. Now I want to describe set of crystal field parameters for whole J=7/2.

Is there a way, I can transform these crystal field parameter of pseudo-spin Hamiltonian for each multiplet to total J of the system?

As for as I know, to compute Gd3+, It is easy by introducing keyword:

&single_aniso
mltp
4
2 2 2 2
Crys
Gd

It will compute for total J=7/2 for gorund.

I went through the following paper, but I couldn’t find any translation of crystal field parameter from multiplet to total J or maybe I couldn’t understand completely.
L. F. Chibotaru, L.Ungur, J. Chem. Phys., 137, 064112 (2012)

Any help will be appreciated.

Thank you

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: [SOLVED] Crystal field parameters of total J for a system contain Eu2+

If I understand correctly, if you want to treat S=7/2 all together, you should ask to read four doublets as part of an octet. It should be fine to use Crys=Gd as it is there to define the number of f electrons in the system.

&single_aniso
mltp
1
8
Crys
Gd

amanuv

Member

Registered: 2019-05-07

Posts: 12

Re: [SOLVED] Crystal field parameters of total J for a system contain Eu2+

@nikolay, thank you very much, It solved my problem.

In both cases, cystal field parameters are the same. I was able to compare the  Extended Stevens Operators (ESO), they are the same.

Thanks again.