title: Vibrational spectrum and gas-phase structure of disulfur dinitride (S2N2).
abstract: Gas-phase FTIR spectra of the ν6 (B-type) and the ν4 (C-type) fundamental bands of S2 N2 (D2h ) were recorded with a resolution of ≤0.004 cm(-1) and the vibrational spectrum of S2 N2 (D2h ) in solid Ar has been revisited. All IR-active fundamentals and four combination bands were assigned in excellent agreement with calculated values from anharmonic VPT2 and VCI theory based on (explicitly correlated) coupled-cluster surfaces. Accurate experimental vibrational ground- and excited-state rotational constants of (32) S2 (14) N2 are obtained from a rovibrational analysis of the ν6 and ν4 fundamental bands, and precise zero-point average rz (Rz (SN)=1.647694(95) Å, αz (NSN)=91.1125(33)°) and semi-experimental equilibrium structures (Re (SN)=1.64182(33) Å, αe (NSN)=91.0716(93)°) of S2 N2 have been established. These are compared to the solid-state structure of S2 N2 and structural properties of related sulfur nitrogen compounds and to results of ab initio structure calculations.
authors.affiliation: Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR 7583, CNRS, Universities Paris Est Créteil (UPEC) and Paris Diderot, Institut Paul Simon Laplace (IPSL), 61, avenue du Général de Gaulle, 94010 Créteil Cédex (France). Agnes.Perrin@lisa.u-pec.fr.
authors.forename: Agnes
authors.initials: A
authors.lastname: Perrin
authors.forename: Andrea
authors.initials: A
authors.lastname: Flores Antognini
authors.forename: Xiaoqing
authors.initials: X
authors.lastname: Zeng
authors.forename: Helmut
authors.initials: H
authors.lastname: Beckers
authors.forename: Helge
authors.initials: H
authors.lastname: Willner
authors.forename: Guntram
authors.initials: G
authors.lastname: Rauhut
mesh_terms: D001128:Argon / Q000737:chemistry; D005740:Gases / Q000737:chemistry; D017672:Nitrogen Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013457:Sulfur Compounds / Q000737:chemistry*
chemical_list: D005740:Gases; D017672:Nitrogen Compounds; D013457:Sulfur Compounds; D001128:Argon
keywords: ab initio calculations; matrix isolation; structure elucidation; sulfur heterocycles; vibrational spectroscopy