title: Rovibrational energies of the hydrocarboxyl radical from a RCCSD(T) study.
abstract: A RCCSD(T)/cc-pVQZ potential energy surface is constructed for the HOCO radical in the ground electronic state and used to compute rotation-vibration levels of HOCO and DOCO. Two numerical strategies are employed to study in detail the wave function properties. The importance of stretch-bend coupling, such as ν4/ν5 and ν3/ν4, for the internal dynamics is demonstrated. The rotational constants computed for the vibrational ground state of trans and cis conformers are in good agreement with experimental values.
authors.affiliation: Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne la Vallée, France. mladenov@univ-mlv.fr
authors.forename: Mirjana
authors.initials: M
authors.lastname: Mladenović