Transcript Company Overview - Inorganic Chemistry and Catalysis

X-MCD
X-MCD
Cu2+: 3d9
X-MCD
MCD
mJ=-5/2
to
mJ’=-3/2
MCD
no LS
X-MCD
++
L3
L2
+MCD
3
(*R2/9)
3
XAS
5
8
1
4
MCD
MCD
m
J=-5/2
to
+2=-3/2
m
J’
-2
no LS
X-MCD
++
L3
L2
+MCD
3
(*R2/9)
3
XAS
5
8
1
4
• No 3d spin-orbit coupling
• No multiplets
MCD
m
J=-5/2
to
+2=-3/2
m
J’
-2
X-MCD
MCD
no LS
MCD
+ crystal field
X-MCD
als7ni2a.rcg
10
14
2
4
1
1 INTER2 %
shell03000000 spin03000000 orbit03000000
Add spin03 and orbit03 fields
X-MCD
Y
% vertical 1 1
butler O3
to
Oh
to
D4h
to
C4h
endchain
actor
0+ HAMILTONIAN ground
OPER HAMILTONIAN
BRANCH 0+ > 0 0+ > 0+
>
OPER SHELL2
BRANCH 4+ > 0 0+ > 0+
>
BRANCH 4+ > 0 2+ > 0+
>
BRANCH 2+ > 0 2+ > 0+
>
OPER SPIN2
BRANCH 1+ > 0 1+ > ^0+
>
OPER ORBIT2
BRANCH 1+ > 0 1+ > ^0+
>
als7ni2a.rac
PRINTEIG
0+
1.0
0+
0+
0+
0.0
0.0
0.0
0+
0.01
0+
0.00
actor
0+ HAMILTONIAN excite PRINTEIG
OPER HAMILTONIAN
BRANCH 0+ > 0 0+ > 0+
> 0+
1.0
OPER SHELL2
OPER ORBIT2
BRANCH 1+ > 0 1+ > ^0+
X-MCD
> 0+
actor
0+ HAMILTONIAN excite
OPER HAMILTONIAN
BRANCH 0+ > 0 0+ > 0+
>
OPER SHELL2
BRANCH 4+ > 0 0+ > 0+
>
BRANCH 4+ > 0 2+ > 0+
>
BRANCH 2+ > 0 2+ > 0+
>
OPER SPIN2
BRANCH 1+ > 0 1+ > ^0+
>
OPER ORBIT2
BRANCH 1+ > 0 1+ > ^0+
>
PRINTEIG
als7ni2a.rac
0+
1.0
0+
0+
0+
0.0
0.0
0.0
0+
0.01
0+
0.00
actor
1- left
transi
oper MULTIPOLE
branch 1- > 0 1- > 1- >
actor -1- right
transi
oper MULTIPOLE
branch 1- > 0 1- > 1- >
actor
0- parallel
transi
oper MULTIPOLE
branch 1- > 0 1- > ^0- >
RUN
0.00
PRINTTRANS
1- 1.000
PRINTTRANS
-1- 1.000
PRINTTRANS
0-
1.000
X-MCD
als7ni2a.plo
frame_title N2+ file b MCD -1- minus 1addlines operator -1spectrum operator 1- scale -1
X-MCD
MCD
3F
4
3F
LS
no LS
X-MCD
Z-pol (MJ=0)
left (MJ=-1)
3F
4
LS
right (MJ=+1)
X-MCD
+ crystal field
+ crystal field
No LS
X-MCD with charge transfer
Ni parameters
NiO parameters
X-MCD in Ni2+
X-MCD in Mn oxides
Exercise: Charge Transfer on Mn3+
1. Copy the rcg, rac, ban and plo files of als6ni2x1 to
exct1 (or any other name)
2. Modify the calculation from Ni2+ to Mn3+.
3. Start by making the rcn-files for Mn 3d4 and Mn 3d5
ground states. Run TTRCN on them and replace the Ni
parameters in the rcg-file with the Mn parameters.
4. Run TTRCG, TTRAC and TTBAN on the Mn files.
5. Plot the result
6. Modify exct1.ban in order to calculate
1. The pure 3d4 ground state
2. The pure 3d5 ground state
3. The spectrum of LaMnO3