
%0 Journal Article
%A Radom, L 
%A Binkley, JS 
%A Pople, JA 
%T The molecular structure of ammonia oxide (NH<sub>3</sub>O). An <I>ab initio</I> study
%J Australian Journal of Chemistry
%D 1977/04/01
%V 30
%N 4
%P 699-703
%K 
%R https://doi.org/10.1071/CH9770699
%U https://www.publish.csiro.au/paper/CH9770699 
%X Ab initio molecular orbital theory is used to determine the molecular structure of ammonia oxide (NH3O). It is found that the N-O bond length is considerably overestimated by minimal (STO-3G), split-valence (4-31G and 6-31G) and large sp basis sets. This fault is rectified when polarization functions on nitrogen and oxygen are included in the basis (6-31G*) leading to the best theoretical value for the N-O length of 1.377 A. Electron correlation has little effect on the calculated bond length. Calculations (STO-3G and 4-31G) are also reported for trimethylamine oxide. 
