Accurate spectroscopic characterization of protonated oxirane: A potential prebiotic species in titan's atmosphere

TitleAccurate spectroscopic characterization of protonated oxirane: A potential prebiotic species in titan's atmosphere
Publication TypeJournal Article
Year of Publication2014
AuthorsPuzzarini, C, Ali, A, Biczysko, M, Barone, V
JournalAstrophysical Journal
Volume792
ISSN0004637X (ISSN)
KeywordsISM: molecules, line: identification, methods: data analysis, molecular data
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. The American Astronomical Society. All rights reserved..

URLhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84906724981&partnerID=40&md5=c41a491b43ead019e16c8ab9835648f4
DOI10.1088/0004-637X/792/2/118