Knowledge Bank

We have explored the ground-state potential energy surface for HO$3$ using the HCTH/aug-cc-pVTZ DFT method. Results show that there are two stable isomers, trans-HO$3$ and cis-HO$3$, with respect to the OH + O$2$ dissociation limit. The binding energies are predicted to be 6.68 kcal/mole (D$0$) for trans-HO$3$ and 5.62 kcal/mole for cis-HO$3$. The isomerisation barrier height is only 2.02 kcal/mole from the trans- isomer to the cis- one. The central O-O bond length is obtained as 1.6299 \AA , in trans-HO$3$ or 1.5958 \AA , in cis-HO$3$. A global potential energy surface has been constructed from thousands of ab initio energy points. Based on this surface, we have carried out a full dimensional quantum dynamics study. Results are used to compare with the FTIR experimental observations.} \vspace{1.5cm}