RT info:eu-repo/semantics/article
T1 Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection
A1 Barrientos Benito, María Carmen
A1 Redondo Cristóbal, María del Pilar
A1 Martínez García, María del Henar
A1 Largo Cabrerizo, Antonio
K1 Astroquímica
AB 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.
PB American Astronomical Society
SN 0004-637X
YR 2014
FD 2014
LK http://uvadoc.uva.es/handle/10324/22506
UL http://uvadoc.uva.es/handle/10324/22506
LA eng
NO The Astrophysical Journal, Volume 784, Issue 2, 7 p. (2014)
NO Producción Científica
DS UVaDOC
RD 22-nov-2024