ACCURATE SPECTROSCOPIC CHARACTERIZATION OF ETHYL MERCAPTAN AND DIMETHYL SULFIDE ISOTOPOLOGUES: A ROUTE TOWARD THEIR ASTROPHYSICAL DETECTION

被引：16

作者：

Puzzarini, C. ^{[1
]}

Senent, M. L. ^{[2
]}

Dominguez-Gomez, R. ^{[3
]}

Carvajal, M. ^{[4
]}

Hochlaf, M. ^{[5
]}

Al-Mogren, M. Mogren ^{[6
]}

机构：

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

[2] CSIC, Inst Estruct Mat, Dept Quim & Fis Teor, E-28006 Madrid, Spain

[3] Univ Politecn Madrid, EUIT Obras Publ, Dept Ingn Civil, Doctora Vinculada IEM CSIC, E-28040 Madrid, Spain

[4] Univ Huelva, Unidad Asociada IEM CSIC U Huelva, Fac Ciencias Expt, Dept Fis Aplicada, E-21071 Huelva, Spain

[5] Univ Paris Est, MSME UMR CNRS 8208, Lab Modelisat & Simulat Multi Echelle, F-77454 Marne La Vallee, France

[6] King Saud Univ, Fac Sci, Dept Chem, Riyadh 11451, Saudi Arabia

来源：

ASTROPHYSICAL JOURNAL | 2014年 / 796卷 / 01期

关键词：

astrochemistry; catalogs; ISM: abundances; ISM: molecules; molecular data; CORRELATED MOLECULAR CALCULATIONS; AB-INITIO DETERMINATION; EXCITED METHYL FORMATE; GAUSSIAN-BASIS SETS; ROTATIONAL SPECTRUM; INTERNAL-ROTATION; SULFUR; MILLIMETER; CHEMISTRY; (HCOOCH3)-C-13;

D O I：

10.1088/0004-637X/796/1/50

中图分类号：

P1 [天文学];

学科分类号：

0704 ;

摘要：

Using state-of-the-art computational methodologies, we predict a set of reliable rotational and torsional parameters for ethyl mercaptan and dimethyl sulfide monosubstituted isotopologues. This includes rotational, quartic, and sextic centrifugal-distortion constants, torsional levels, and torsional splittings. The accuracy of the present data was assessed from a comparison to the available experimental data. Generally, our computed parameters should help in the characterization and the identification of these organo-sulfur molecules in laboratory settings and in the interstellar medium.

引用

页数：11

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