
TY  - JOUR
A1  - Radom, L 
A1  - Binkley, JS 
A1  - Pople, JA 
T1  - The molecular structure of ammonia oxide (NH<sub>3</sub>O). An <I>ab initio</I> study
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1977
VL  - 30
IS  - 4
SP  - 699
EP  - 703
KW  - 
UR  - https://doi.org/10.1071/CH9770699 
N2  - 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. 
ER  -

