화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.42, 11238-11241, 2009
Dissociation Energy of the HOOO Radical
The dissociation of the hydrotrioxy (HOOO) radical to OH and 02 has been studied theoretically using coupled-cluster methods. The calculated dissociation energy for the trans-HOOO isomer is 2.5 kcal mol(-1) including zero-point corrections. The minimum energy path to dissociation has been explored and an exit barrier has been revealed, which may help to rationalize the apparent disagreement between theory and experiment on the magnitude of the bond energy.