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−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.

Cristina Puzzarini, Ashraf Ali, Malgorzata Biczysko, Vincenzo Barone (2014). ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE. THE ASTROPHYSICAL JOURNAL, 792, 118-1-118-6 [10.1088/0004-637X/792/2/118].

ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE

PUZZARINI, CRISTINA;
2014

Abstract

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−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.
2014
Cristina Puzzarini, Ashraf Ali, Malgorzata Biczysko, Vincenzo Barone (2014). ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE. THE ASTROPHYSICAL JOURNAL, 792, 118-1-118-6 [10.1088/0004-637X/792/2/118].
Cristina Puzzarini; Ashraf Ali; Malgorzata Biczysko; Vincenzo Barone
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/373649
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