内殻二重正孔状態に対する理論的研究

抄録

The double ionization energies of two-site double core-hole (tsDCH) states were calculated for dicyano molecules and disilyl compounds. For dicyano molecules, the interatomic relaxation energy increases monotonically from negative value toward zero with an increase in the length of the carbon chain. For disilyl compounds, the energy first decreases from positive to negative and then approaches zero with an increase in the length of the carbon chain. The results based on density functional theory agree with those based on Hartree-Fock theory for these systems. Furthermore, the double ionization energies of single-site DCH and tsDCH states were calculated for XH_m-YH_n (X,Y: C,N,O,F; m,n = 0–3) systems and their fluorine substituted compounds. Using Wagner plots, initial bonding and final relaxation effects were clearly visualized.