Accurate spectroscopic characterization of protonated oxirane: a potential prebiotic species in Titan's atmosphere
- Dipartimento di Chimica "Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy)
- NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States)
- Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)
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.
- OSTI ID:
- 22365101
- Journal Information:
- Astrophysical Journal, Vol. 792, Issue 2; Other Information: Country of input: International Atomic Energy Agency (IAEA); ISSN 0004-637X
- Country of Publication:
- United States
- Language:
- English
Similar Records
Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life
SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES FOR l-C{sub 3}H{sup +} AND ISOTOPOLOGUES FROM HIGHLY ACCURATE QUARTIC FORCE FIELDS: THE DETECTION OF l-C{sub 3}H{sup +} IN THE HORSEHEAD NEBULA PDR QUESTIONED