Electron distribution in p-spinors in the relativistic case

[Mhmd Al ahmad]

Dear DIRAC users,

I'm calculating the relativistic ionization potential of Bismuth (Bi) by subtracting the atom's total energy from the cation's energy. The valence configuration for the neutral atom involves three electrons in p-orbitals. I need guidance on the correct input file configuration:

Option 1:

.CLOSED SHELL

42 38 .OPEN SHELL 1 3/0,6 ! Distribute 3 electrons equally across 6 p-spinors

Option 2:

.CLOSED SHELL 42 40 .OPEN SHELL 1 1/0,2 ! Treat p₁/₂ (2e⁻) as closed shell + p₃/₂ (1e⁻) as open shell

I believe the configuration in the second option accurately accounts for relativistic effects, specifically spin-orbit splitting, where the p₁/₂ level is energetically stabilized relative to the p₃/₂ level.

For the cationic system(Bi+):

Option 1:

.CLOSED SHELL

42 38 .OPEN SHELL 1 2/0,6 ! Distribute 2 electrons equally across 6 p-spinors

Option 2:

.CLOSED SHELL

42 40

I appreciate your time and effort,

Mohamed. 

[Kenneth Dyall]

Yes, option 2 is probably the best reference.

Ken.

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