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Title: Accurate spectroscopic characterization of protonated oxirane: a potential prebiotic species in Titan's atmosphere

An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm{sup –1} for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan's atmosphere but also in the interstellar medium.
Authors:
 [1] ;  [2] ; ;  [3]
  1. Dipartimento di Chimica "Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy)
  2. NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States)
  3. Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)
Publication Date:
OSTI Identifier:
22365101
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 792; Journal Issue: 2; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ACCURACY; COMPUTERIZED SIMULATION; DATA ANALYSIS; DETECTION; INFRARED SPECTRA; INTERSTELLAR SPACE; MOLECULES; PLANETARY ATMOSPHERES; SPECTROSCOPY