Stationary States and Dissociation of H₃O Radical in Water Clusters

S. K. Chulkov, N. F. Stepanov, and Yu. V. Novakovskaya

Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia

e-mail: juliet@classic.chem.msu.su

Received April 11, 2008

Abstract—The ground and low-lying excited states of H₃O(H₂O)_k radicals are studied. The character of the
unpaired electron localization in the systems is analyzed, and the relative probability of the radical dissociation
onto a water cluster and atomic hydrogen is estimated. Reaction coordinates of the dissociation are constructed
and conditions of metastable existence of an H₃O radical are determined. Structures, in which H₃O can spon-
taneously dissociate, are found. Lifetimes of H₃O(H₂O)_k clusters before the hydrogen atom detachment at the
initial conditions of two kinds, namely, upon the vertical attachment of an electron to H₃O⁺(H₂O)_k cations and
upon the vibrational excitation of metastable neutral H₃O(H₂O)_k systems, are estimated.

DOI: 10.1134/S0036024409050203

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