T. A. Claxton, R. Overill, M. Symons
Jul 1, 1973
Citations
0
Influential Citations
6
Citations
Journal
Molecular Physics
Abstract
On the basis of an INDO calculation, a radical containing three nitrogen atoms formed in irradiated barium azide has recently been identified as N3·, rather than N3 2- as originally proposed. We suggest that it is unsafe to argue purely on the basis of calculated isotropic coupling constants, and show, by comparing the experimental tensor components with those calculated by an ab initio M.O. procedure for N3 and N3 2-, that the N3 2- formulation is far superior.