Structural and spectroscopic characterization of various isotopologues of 2-hydroxyacetonitrile using highly correlated ab initio methods

  • Samira Dalbouha
  • Rosa M. Domínguez-Gómez
  • Maria Luisa SenentEmail author
Regular Article
Part of the following topical collections:
  1. Topical Issue: Dynamics of Molecular Systems (MOLEC 2016)


Various isotopologues of 2-hydroxyacetonitrile (OHCH2CN), a detectable astrophysical molecule, are characterized using explicitly correlated coupled cluster theory (CCSD(T)-F12/AVTZ-F12). Rovibrational parameters and far infrared transitions are computed to help the interpretation of the rotational spectra and radioastronomical observations. OHCH2CN displays non-rigid properties. The OH internal rotation intertransforms two conformers, gauche and trans, whose energy separation reaches 1.41 kcal/mol. The process is restricted by energy barriers of V t  = ~ 645 cm-1 and V gg  = ~ 425 cm-1. Isotopic effects on the rotational constants and on the torsional energy levels are evaluated for isotopic varieties containing the most abundant cosmological isotopes (13C, 18C, 15N and D). Effects are relevant for ODCH2CN where the ground vibrational state splits in two components separated by 0.51 cm-1. This gap has been evaluated to be 3.20 cm-1 for the main isotopologue.

Graphical abstract


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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany 2017

Authors and Affiliations

  • Samira Dalbouha
    • 1
  • Rosa M. Domínguez-Gómez
    • 2
  • Maria Luisa Senent
    • 1
    Email author
  1. 1.Departamento de Química y Física Teóricas, Instituto de Estructura de la MateriaMadridSpain
  2. 2.E.T.S. de Ingeniería Civil, Universidad Politécnica de MadridMadridSpain

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