Comparison between ab Initio and Modified INDO‐MO Calculations of N20

Abstract

AbstractBoth STO‐3G ab initio and s‐p separation‐type‐modified INDO semiempirical methods were applied to molecular‐orbital calculation of the N20 molecule. From these two methods, the optimized bond distances between the nearest N atoms (dn‐n) and the most calculated thermodynamic data are close to each other. The positive values of ΔHa° and ΔGa° for the atomization reaction in this work prove that N20 is stable. In contrast to conventional INDO and MINDO/3, but similar to former AMI and MNDO calculations, both ΔHr° and ΔGr° are positive in the formation reaction, which indicates that N20 belongs to the category of high‐energy molecules.