MShyphen;Xagr; calculations on the ligandhyphen;field spectrum and the 3pxhyphen;ray photoelectron spectrum of the NiClminus;24ion

摘要

We have performed a number of MShyphen;Xagr; calculations on various spin orbital configurations of NiClminus;24. We have used the results to calculate the ligand field spectrum of the ion and also its 3pXPS spectrum. The calculated ligand field spectrum is in fair agreement with observations. The observed spectrum extends over a greater energy range than do the calculations but the ordering of levels is essentially correct. The calculations on the XPS spectrum suggest strongly that part of the observed spectrum comes from satellite features and that multiplet splitting of ligandhyphen;field states cannot represent the spectrum.