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Title: A MASS-SPECTROMETRIC AND ABINITIO MOLECULAR-ORBITAL CHARACTERIZATION OF THIONITROSYL HYDRIDE (H-N=S)
Authors: Nguyen, Minh Tho ×
VANQUICKENBORNE, LG
PLISNIER, M
FLAMMANG, R #
Issue Date: 1993
Publisher: TAYLOR & FRANCIS LTD
Series Title: Molecular physics vol:78 issue:1 pages:111-119
Conference: date:UNIV MONS,ORGAN CHEM LAB,B-7000 MONS,BELGIUM
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, N-14 nuclear quadrupole coupling constant, triplet-singlet energy gap, electron and proton affinities, ionization and pi* <-- n transition energies.
ISSN: 0026-8976
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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