G2 ab initio calculations on the thermochemistry of phosphorus-nitrogenohydrogen [P,N,Hn] (n = 0-2) and [P,N,Hn]+ (n = 0-3) species and on the potential energy surfaces of [P,N,H3]+ singlet- and triplet-state cations

Abstract

Ab initio molecular orbital calculations at G1 and G2 levels of theory have been used to study the structures, relative stabilities, ionization potentials, heats of formation and proton affinities of neutral and cationic [P,N,H n ] (n=0-2) systems, for which there is a complete lack of experimental information. Some of the compounds investigated have been detected as products of the P + + NH 3 reaction in the gas phase. Hence, the singlet and triplet potential energy surfaces for [P,N,H 3 ] + have been also investigated