Revelation of non-statistical behavior in HO2 vibration by a new ab initio potential energy surface.
The hydroperoxyl radical (HO2) has long been considered as a prototype for statistical vibrational dynamics. In this work, however, it is shown that the bound state energy levels (up to the dissociation threshold) and low-lying resonances of the HO2 system (J=0) obtained on a new ab initio potential energy surface exhibit surprisingly large regularity. The implications of the non-statistical behavior of the HO2 system in unimolecular and bimolecular reactions are discussed.
Lin
Shi Ying
SY
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Xie
Daiqian
D
Guo
Hua
H