Towards ab initio rovibrational energy structure of HOCO

M. Mladenovic (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Hydrocarboxyl radical, HOCO, plays an important role in the reaction between hydroxyl radical and carbon monoxid, HO+CO$\rightarrow$H+CO$_2$, which is considered to be the most common source for atmospheric depletion of OH. Our primary interest in HOCO arises from the new spectroscopic information [J. Chem. Phys. 134, 174303 (2011)], providing gas phase spectra of the cis-conformer for the first time. In the present work, the potential energy surface (PES) for HOCO for the ground electronic state (X$^2A^{\prime}$) was explored by means of the partially spin adapted coupled cluster RCCSD(T) method using the cc-pVQZ basis set. Ab initio calculations were designed such to cover the range of spectroscopic interest.The PES will be used in the vibrational and rovibrational calculations.

Domaines: Chimie théorique et/ou physique

M. Mladenovic. Towards ab initio rovibrational energy structure of HOCO. AMOC 2012, Anharmonicity in medium-sized molecules and clusters, Apr 2012, Champs sur Marne, France. pp.1, 2012. ⟨hal-00839991⟩