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Updated: Jun 8, 2025

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of
Benhui Yang1, Chen Qu2, J M Bowman2
1Department of Physics and Astronomy and Center for Simulational Physics, University of Georgia, Athens, Georgia 30602, United States.
Abstract:
The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen. The scattering theory implements a quantum close-coupling (CC) method on a high level ab initio six-dimensional (6D) potential energy surface (PES). Total rovibrational quenching cross sections for excited bending levels were compared with earlier results on a 4D PES with the rigid-bender close-coupling (RBCC) approximation. General agreement between 6D-CC and 4D-RBCC calculations are found, but differences are evident including the energy and amplitude of low-energy orbiting resonances. Quenching cross sections from the symmetric and asymmetric stretch modes are provided for the first time. The current 6D-CC calculation provides accurate inelastic data needed for astrophysical modeling.
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