A mass spectrometric andab initiomolecular orbital characterization of thionitrosyl hydride (H-N=S)

Abstract

A combination of tandem mass spectrometry experiments (collisional activation and neutralization-reionization mass spectrometry) and ab initio molecular orbital calculations was used to provide evidence for the stability of thionitrosyl hydride, H-N=S, and to characterize it. Experimentally, HNS has been generated using three different precursors. The (HNS) potential energy surface has been explored in the lowest-lying singlet, triplet and doublet ionized states using (PU)MP4/6-311++G(2df,2pd) energies based on (U)MP2/6-31G(d,p) geometries. Predictions for several spectroscopic properties of NHS have been made on the basis of MO calculations and empirical corrections. These include geometry, rotational constants, vibrational wavenumbers, dipole moment, 14N nuclear quadrupole coupling constant, triplet-singlet energy gap, electron and proton affinities, ionization and π* ← n transition energies.