Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. IV. Discrete variable representation (DVR) basis functions and the analysis of accurate results for F + H2

Z. Bačić, J. D. Kress, G. A. Parker, R. T. Pack

Research output: Contribution to journalArticle

Abstract

Accurate 3D coupled channel calculations for total angular momentum J = 0 for the reaction F + H2 → HF + H using a realistic potential energy surface are analyzed. The reactive scattering is formulated using the hyperspherical (APH) coordinates of Pack and Parker. The adiabatic basis functions are generated quite efficiently using the discrete variable representation method. Reaction probabilities for relative collision energies of up to 17.4 kcal/mol are presented. To aid in the interpretation of the resonances and quantum structure observed in the calculated reaction probabilities, we analyze the phases of the S matrix transition elements, Argand diagrams, time delays and eigenlifetimes of the collision lifetime matrix. Collinear (1D) and reduced dimensional 3D bending corrected rotating linear model (BCRLM) calculations are presented and compared with the accurate 3D calculations.

Original languageEnglish (US)
Pages (from-to)2344-2361
Number of pages18
JournalThe Journal of Chemical Physics
Volume92
Issue number4
DOIs
StatePublished - 1990

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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