Electronic Structures of the U 2 -Center in KCl and KBr: II —The Effect of the Configuration Mixing—

摘要: A formula for calculating the spin density of U 2 -center has been obtained by considering mixing configuration having H - and a hole in host crystal effect orthogonalization core orbitals between neighboring ions. For numerical calculation g-shifts hyperfine structure constants -center, problem is reduced to one-hole picture which ground state wave function expressed an LCAO molecular orbital. It pointed out that plays important role producing smaller splitting due proton than free hydrogen atom, However, g -shifts superhyperfine are overestimated this effect; on these quantities discussed.