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oai:uvadoc.uva.es:10324/225062021-06-23T11:52:24Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
UVaDOC author Barrientos Benito, María Carmen author Redondo Cristóbal, María del Pilar author Martínez García, María del Henar author Largo Cabrerizo, Antonio 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 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. eng Attribution-NonCommercial-NoDerivatives 4.0 International Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection info:eu-repo/semantics/article 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URL https://uvadoc.uva.es/bitstream/10324/22506/1/2014-ApJ-methanediol.pdf File MD5 8aab3be15d839d4cc3cd2a5b3efb4acf 1934359 application/pdf 2014-ApJ-methanediol.pdf