The molecular structure of ammonia oxide (NH3O). An ab initio study

Abstract

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.