Theoretical Investigations of Color Centers in Alkali Azides.

摘要

Ab-initio molecular orbital calculations were performed on N4(-) in KN3 and the azide ion (N3(-)) in order to facilitate interpretation of optical absorption, ESR, and fluorescence spectra. Newly discovered defects include interstitial N2(-) and substitutional NH2 in uv-irradiated NaN3. (Author)