Rovibrational Energies of the Hydrocarboxyl Radical from a RCCSD(T) Study

M. Mladenovic (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

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.

Mots clés: hydrocarboxyl radical; rovibrational energies; intermode coupling; potential energy surface; ab initio calculation

Domaines: Chimie théorique et/ou physique

M. Mladenovic. Rovibrational Energies of the Hydrocarboxyl Radical from a RCCSD(T) Study. Journal of Physical Chemistry A, 2013, 117, pp.7224-7235. ⟨10.1021/jp401151n⟩. ⟨hal-00823744⟩