Revelation of non-statistical behavior in HO2 vibration by a new ab initio potential energy surface

Shi Ying Lin; Daiqian Xie; Hua Guo

doi:10.1063/1.2349476

Revelation of non-statistical behavior in HO2 vibration by a new ab initio potential energy surface

J Chem Phys. 2006 Sep 7;125(9):091103. doi: 10.1063/1.2349476.

Authors

Shi Ying Lin¹, Daiqian Xie, Hua Guo

Affiliation

¹ Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, USA.

PMID: 16965065
DOI: 10.1063/1.2349476

Abstract

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.