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Updated: May 25, 2026

Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown
Published on: February 14, 2014
State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band
Bin Jiang1, Daiqian Xie, Hua Guo
1Key Laboratory of Mesoscopic Chemistry, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
Abstract:
State-to-state photodissociation dynamics of H(2)O in its B band has been investigated quantum mechanically on a new set of non-adiabatically coupled potential energy surfaces for the lowest two (1)A' states of H(2)O, which are developed at the internally contracted multi-reference configuration interaction level with the aug-cc-pVQZ basis set. Quantum dynamical calculations carried out using the Chebyshev propagator yield absorption spectra, product state distributions, branching ratios, and differential cross sections, which are in reasonably good agreement with the latest experimental results. Particular focus is placed here on the dependence of various dynamical observables on the photon energy. Detailed analyses of the dynamics have assigned the diffuse structure in absorption spectrum to short-time recurring dynamics near the HOH conical intersection. The non-adiabatic dissociation to the ground state OH product via the HOH conical intersection is facile, direct, fast, and produces rotationally hot OH(X̃) products. On the other hand, the adiabatic channel on the excited state leading to the OH(Ã) product is dominated by long-lived resonances, which depend sensitively on the potential energy surfaces.
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