Energy level diagram for d3 system in CrCl3 using ligand field theory

asked by Chamini Shammi Pathiraja (2023/01/22 04:20)

I have been trying to plot the energy level diagram for d3 in CrCl3 using ligand field theory. When I use the crystal field, since the Npsi is 120, it gives me the outcome without any error. But d3 ligand filed energy level diagram quanty script doesn't run properly.

This is what I used as the parameters. Can you please let me know if I did anything wrong.

nd = 3 -- parameters from experiment (core level PES) U = 3.5 Delta = 3.8 -- parameters obtained from JPCL F2dd = 11.6 * 0.58 F4dd = 7.271 * 0.785 tenDq = 1.55 tenDqL = 0.103 Veg = 1.992 Vt2g = 1.320 zeta_3d = 0.048*0.5 Bz = 0.000001

ed = (10*Delta-nd*(19+nd)*U/2)/(10+nd) eL = nd*1)

for i=0, 300 do

lambda = 0.01*i
io.write(string.format("%5.3f ",lambda))
io.flush()
file:write(string.format("%14.7E ",lambda))
Hamiltonian=Hamiltonian0 + lambda * Hamiltonian1
Eigensystem(Hamiltonian, psiList)
for key,value in pairs(psiList) do
  energy = value * Hamiltonian * value
  file:write(string.format("%14.7E ",energy))
end
file:write("\n")

end

1)
1+nd)*U/2-Delta)/(10+nd) F0dd = U+(F2dd+F4dd)*2/63 Hamiltonian0 = F0dd*OppF0_3d + F2dd*OppF2_3d + F4dd*OppF4_3d + zeta_3d*Oppldots_3d + Bz*(2*OppSz_3d + OppLz_3d)
           + ed * OppN_3d + eL * OppN_Ld
Hamiltonian1 = tenDqL*OpptenDq_Ld + Veg * OppVeg + Vt2g * OppVt2gNpsi=Binomial(20,nd+10) StartRestrictions = {NF, NB, {“1111111111 0000000000”,nd,nd}, {“0000000000 1111111111”,10,10}} psiList = Eigensystem(Hamiltonian0, StartRestrictions, Npsi) file = assert( io.open(“EnergyLevelDiagram”, “w”