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

被引：14

作者：

Puzzarini, Cristina ^{[1
]}

Ali, Ashraf ^{[2
]}

Biczysko, Malgorzata ^{[3
,4
]}

Barone, Vincenzo ^{[3
]}

机构：

[1] Univ Bologna, Dipartimento Chim Giacomo Ciamician, I-40126 Bologna, Italy

[2] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA

[3] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[4] UOS Pisa, Area Ric CNR, Ist Chim Composti OrganoMet ICCOM CNR, I-56124 Pisa, Italy

来源：

ASTROPHYSICAL JOURNAL | 2014年 / 792卷 / 02期

关键词：

ISM: molecules; line: identification; methods: data analysis; molecular data; CORRELATED MOLECULAR CALCULATIONS; ANHARMONIC VIBRATIONAL PROPERTIES; ABSOLUTE LINE-INTENSITIES; GAUSSIAN-BASIS SETS; AFFINITIES; BORON; BAND; ION;

D O I：

10.1088/0004-637X/792/2/118

中图分类号：

P1 [天文学];

学科分类号：

0704 ;

摘要：

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.

引用

页数：6

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