Towards ab initio rovibrational energy structure of HOCO - Archive ouverte HAL Access content directly
Poster Communications Year : 2012

Towards ab initio rovibrational energy structure of HOCO


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.
No file

Dates and versions

hal-00839991 , version 1 (01-07-2013)


  • HAL Id : hal-00839991 , version 1


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⟩
36 View
0 Download


Gmail Facebook Twitter LinkedIn More