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Updated: May 3, 2026

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
Product fine-structure resolved photodissociation dynamics: the A band of H2O
Linsen Zhou1, Daiqian Xie1, Zhigang Sun2
1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
Abstract:
The photodissociation dynamics of H2O in its first absorption band is investigated on an accurate potential energy surface based on a large number of high-level ab initio points. Several ro-vibrational states of the parent molecule are considered. Different from most previous theoretical studies, the spin-orbit and Λ-doublet populations of the open-shell OH fragment are reported from full-dimensional wave packet calculations. The populations of the two spin-orbit manifolds are in most cases close to the statistical limit, but the Λ-doublet is dominated by the A(") component, thanks largely to the fast in-plane dissociation of H2O(Ã(1)A('')). Comparisons with experimental data and a Franck-Condon model are generally very good, although some discrepancies exist.
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