2024-03-28T12:35:22Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/225062021-06-23T11:52:24Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection
Barrientos Benito, María Carmen
Redondo Cristóbal, María del Pilar
Martínez García, María del Henar
Largo Cabrerizo, Antonio
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.
2017-03-09T08:36:42Z
2017-03-09T08:36:42Z
2017-03-09T08:36:42Z
2014
info:eu-repo/semantics/article
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
eng
http://iopscience.iop.org/journal/0004-637X
info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 International
American Astronomical Society