Electronic Excitation in NO and SN by the Non-Muffin-Tin X-Alpha Method,

摘要

Theoretical investigations of the electronic structure of SN, of interest because of the explosive nature of (SN)x, and its oxygen analogue NO, itself an important reaction product, have been performed by the x-alpha method using a perturbation technique to account for non-muffin-tin components of the charge density. The results, which differ from previous x-alpha calculations using overlapping sphere approximations to the charge density, are in good agreement with experimental values. (Author)