Calculation of single orbital relaxations accompanying core ionization in the isoelectronic ten electrons hydrides by the Xα–SW method

Abstract

SCF-Xα-SW calculations are performed on the ground state and core 1s hole state for CH4, NH3, H2O and HF using the overlapping sphere model, Table 1 contains the molecular charge reorganization after the renormal of an 1s electron in these molecules. The screeming of the core is further discussed. (AIP)