%0 Journal Article
%T Pinning the most stable HxCyOz isomers in space by means of high-level theoretical procedures
%+ The University of Western Australia (UWA)
%+ Laboratoire Univers et Particules de Montpellier (LUPM)
%A Karton, Amir
%A Talbi, Dahbia
%< avec comité de lecture
%Z LUPM:14-012
%@ 0301-0104
%J Chemical Physics
%I Elsevier
%V 436-437
%P 22-28
%8 2014-03-21
%D 2014
%R 10.1016/j.chemphys.2014.03.010
%K Organic molecules Interstellar medium Isomerization energies Computational thermochemistry W2-F12 theory
%Z Sciences of the Universe [physics]/Astrophysics [astro-ph]/Solar and Stellar Astrophysics [astro-ph.SR]
%Z Physics [physics]/Astrophysics [astro-ph]/Solar and Stellar Astrophysics [astro-ph.SR]
%Z Chemical Sciences/Theoretical and/or physical chemistryJournal articles
%X It has been recently demonstrated that there is a high statistical correlation between the relative energies of isomers and their relative abundances in the interstellar medium (ISM). In the present work we use the high-level W2-F12 thermochemical protocol to obtain accurate isomerization energies for a set of 109 HxCyOz isomers, 18 of which have been observed in the ISM so far. We use our benchmark isomerization energies to (i) rationalize the presence of the isomers that have been detected, and (ii) predict which new isomers are likely to be detected in the future. We find that the energetically most stable isomers of H2C3O (1,2-propadien-1-one), H8C3O (2-propanol), and H6C3O2 (propanoic acid) have not been observed, despite the fact that higher-energy isomers of these chemical formulas have been detected in the ISM. The dipole moments of these isomers are sufficiently large that these species should be observed using microwave spectroscopy techniques.
%G English
%L hal-00983093
%U https://hal.science/hal-00983093
%~ IN2P3
%~ CNRS
%~ UNIV-MONTP2
%~ LUPM
%~ MIPS
%~ UNIV-MONTPELLIER
%~ LUPM_AS
%~ UM1-UM2