Final State Resolved Quantum Predissociation Dynamics of SO2(C̃1B2) and Its Isotopomers via a Crossing with a Singlet Repulsive State

Changjian Xie, Bin Jiang, Jacek Klos, Praveen Kumar, Millard H. Alexander, Lionel Poirier, Hua Guo

Research output: Contribution to journalArticle

Abstract

© 2017 American Chemical Society. The fragmentation dynamics of predissociative SO 2 (C̃ 1 B 2 ) is investigated on an accurate adiabatic potential energy surface (PES) determined from high level ab initio data. This singlet PES features non-C 2v equilibrium geometries for SO 2 , which are separated from the SO(X̃ 3 Σ - ) + O( 3 P) dissociation limit by a barrier resulting from a conical intersection with a repulsive singlet state. The ro-vibrational state distribution of the SO fragment is determined quantum mechanically for many predissociative states of several sulfur isotopomers of SO 2 . Significant rotational and vibrational excitations are found in the SO fragment. It is shown that these fragment internal state distributions are strongly dependent on the predissociative vibronic states, and the excitation typically increases with the photon energy.
Original languageEnglish
Pages (from-to)4930-4938
JournalJ. Phys. Chem. A
DOIs
StatePublished - Jul 2017

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