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oai:uvadoc.uva.es:10324/225062021-06-23T11:52:24Zcom_10324_1186com_10324_931com_10324_894col_10324_1404

Barrientos Benito, María Carmen 262de7bca13b79f9 500 0000-0003-0078-7379 Redondo Cristóbal, María del Pilar 7c969552a0cad45c 500 0000-0001-7876-4818 Martínez García, María del Henar 6a31025a784aa9b2 500 0000-0002-3774-2927 Largo Cabrerizo, Antonio 54644ff7b99f5070 500 0000-0003-4959-4850 2017-03-09T08:36:42Z 2017-03-09T08:36:42Z 2014 The Astrophysical Journal, Volume 784, Issue 2, 7 p. (2014) 0004-637X http://uvadoc.uva.es/handle/10324/22506 10.1088/0004-637X/784/2/132 The Astrophysical Journal Producción Científica The molecular structure of methanediol has been investigated by means of quantum chemical calculations. Two conformers, corresponding to C2 and Cs symmetries, respectively, were considered. The C2 conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol−1 below the Cs conformer. Predictions for their rotational constants, vibrational frequencies, IR intensities, and dipole moments have been provided. The lowest-lying isomer has a very low dipole moment, around 0.03 D, whereas the Cs conformer has a relatively high dipole moment, namely, 2.7 D. The barrier for the Cs→C2 process is predicted to be around 0.7–1 kcal mol−1. Based on the energetic results the proportion of the Cs conformer is likely to be negligible under low temperature conditions, such as in the interstellar medium. Therefore, it is predicted that detection by radioastronomy of methanediol would be rather unlikely. Junta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. VA330U13) application/pdf eng American Astronomical Society info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ Attribution-NonCommercial-NoDerivatives 4.0 International Astroquímica Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection info:eu-repo/semantics/article http://iopscience.iop.org/journal/0004-637X SI ORIGINAL 2014-ApJ-methanediol.pdf 2014-ApJ-methanediol.pdf application/pdf 1934359 https://uvadoc.uva.es/bitstream/10324/22506/1/2014-ApJ-methanediol.pdf 8aab3be15d839d4cc3cd2a5b3efb4acf MD5 1 CC-LICENSE license_url license_url text/plain 49 https://uvadoc.uva.es/bitstream/10324/22506/2/license_url 4afdbb8c545fd630ea7db775da747b2f MD5 2 license_text license_text text/html; charset=utf-8 0 https://uvadoc.uva.es/bitstream/10324/22506/3/license_text d41d8cd98f00b204e9800998ecf8427e MD5 3 license_rdf license_rdf application/rdf+xml; charset=utf-8 0 https://uvadoc.uva.es/bitstream/10324/22506/4/license_rdf d41d8cd98f00b204e9800998ecf8427e MD5 4 LICENSE license.txt license.txt text/plain 4250 https://uvadoc.uva.es/bitstream/10324/22506/5/license.txt 909e634ba52becf192e4e9b4bcde7863 MD5 5 THUMBNAIL 2014-ApJ-methanediol.pdf.jpg 2014-ApJ-methanediol.pdf.jpg IM Thumbnail image/jpeg 3710 https://uvadoc.uva.es/bitstream/10324/22506/6/2014-ApJ-methanediol.pdf.jpg e6464d49c8b6ba79f373cdcb5fc00532 MD5 6 10324/22506 oai:uvadoc.uva.es:10324/22506 2021-06-23 13:52:24.105 UVaDOC repositorio@uva.es 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