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Weak intramolecular interaction effects on the structure and torsional spectra of ethylene glycol, an atrophysical species

AutorBoussessi, R. ; Senent, María Luisa ; Jaidane, N.
Fecha de publicación17-ene-2017
CitaciónThe Astrochemical Week (2017)
ResumenA variational procedure of reduced dimensionality based on CCSD(T)-F12 calculations is applied to understand the far infrared spectrum of Ethylene-Glycol [1] a detected molecule in gas phase [2]. This molecule can be classified in the double molecular symmetry group G8 and displays nine stable conformers, gauche and trans. In the gauche region, the effect of the potential energy surface anisotropy due to the formation of intramolecular hydrogen bonds is relevant. For the primary conformer, the ground vibrational state rotational constants are computed at 6.3 MHz, 7.2 MHz and 3.5 MHz from the experimental parameters [3].
DescripciónCOST Action CM1401, Faro- (Portugal), 16-20 Jan 2017. -- https://astrochem2017.sciencesconf.org/
URIhttp://hdl.handle.net/10261/165220
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