Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues

Authors

Ryan C. Fortenberry, Georgia Southern UniversityFollow
Joseph S. Francisco, University of Nebraska-LincolnFollow

Date of this Version

8-26-2015

Citation

THE JOURNAL OF CHEMICAL PHYSICS 143, 084308 (2015)
doi: 10.1063/1.4929472

Comments

©2015 AIP Publishing LLC. Used by permission.

Abstract

The SNO and OSN radical isomers are likely to be of significance in atmospheric and astrochemistry, but very little is known about their gas phase spectroscopic properties. State-of-the-art ab initio composite quartic force fields are employed to analyze the rovibrational features for both systems. Comparison to condensed-phase experimental data for SNO has shown that the 1566.4 cm⁻¹ ν₁ N–O stretch is indeed exceptionally bright and likely located in this vicinity for subsequent gas phase experimental analysis. The OSN ν₁ at 1209.4 cm⁻¹ is better described as the antisymmetric stretch in this molecule and is also quite bright. The full vibrational, rotational, and rovibrational data are provided for SNO and OSN and their single ¹⁵N, ¹⁸O, and ³⁴S isotopic substitutions in order to give a more complete picture as to the chemical physics of these molecules.