Cal. No.

Orbitals for Li¹⁺

Orbitals for valence state of Se²⁻

No. of Valence Functions

Gap

(at Γ) in eV

Gap (Γ-X) in eV

Gap

(Γ-K) in eV

I

1s²2s⁰2p⁰

3s²3p⁶3d¹⁰4s²4p⁶

46

4.111

4.551

5.427

II

1s²2s⁰2p⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰

56

4.096

4.536

5.412

III

1s²2s⁰2p⁰3p⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰

68

4.065

4.395

5.195

IV

1s²2s⁰2p⁰3p⁰3s⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰

72

4.023

4.394

5.172

V

1s²2s⁰2p⁰3p⁰3s⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰5p⁰

78

3.940

4.221

4.967

VI

1s²2s⁰2p⁰3p⁰3s⁰

3s²3p⁶3d¹⁰4s²4p⁶4d⁰5p⁰5s⁰

80

3.923

3.900

4.883