Interpolated potential energy surface and dynamics for the reactions between N(4S) and H3+(1A1′)

An ab initio potential energy surface for the quartet electronic state of NH3+ has been constructed at the MP2/6-31G(d,p) level of theory. The accuracy of this surface has been verified by comparison with high levels of theory. Classical simulations of the collision of N(4S) and H3+(1A1′) showed no reaction to form NH2++H at thermal energies. The possibility of reaction via surface hopping to the doublet electronic state has been investigated by calculation of the quartet–doublet energy gap at the MRCI/6-311+G(2df,p) level of theory. No evidence of surface crossing could be found for configurations accessible at thermal energies.