Dissociation energy of the HOOO radical.
The dissociation of the hydrotrioxy (HOOO) radical to OH and O(2) 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.
Mychel E
ME
Varner
Michael E
ME
Harding
Juana
J
Vázquez
Jürgen
J
Gauss
John F
JF
Stanton