Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of Water Due to the H Impact on a Six-Dimensional Potential Energy Surface

Benhui Yang, Chen Qu, J. M. Bowman, Dongzheng Yang, Hua Guo, N. Balakrishnan, R. C. Forrey, P. C. Stancil

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)11312-11319
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume15
Issue number45
DOIs
StatePublished - Nov 14 2024

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry

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