Towards ab initio rovibrational energy structure of HOCO
Abstract
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.