Coherent-states dynamics of the H+ + HF reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation

Buddhadev Maiti, Raymond Sadeghi, Anthony Austin, Jorge A. Morales

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14 Scopus citations

Abstract

Results of a complete investigation of the H+ + HF reaction at ELab = 30 eV with the electron nuclear dynamics (END) and the coherent-states dynamics (CSD) theories are herein presented. Current END-CSD methodology employs frozen Gaussian wave packet in the semiclassical limit of ℏ → 0 for the nuclei, and a single-determinantal Thouless coherent state (CS) for the electrons. The simulated 400 CS trajectories from five independent HF target orientations provide a complete description of the reactive processes in this system, including: non-charge-transfer scattering (NCTS), charge-transfer scattering (CTS), hydrogen fluoride dissociation (H-F D), and hydrogen rearrangement (HR). Several aspects of the reactions dynamics, such as mechanistic details and rainbow angles effects, are discussed. Differential and integral cross sections are evaluated via a novel CS formulation of those properties in conjunction with semiclassical techniques. The calculated total differential cross section shows an excellent agreement with available experimental results.

Original languageEnglish
Pages (from-to)105-119
Number of pages15
JournalChemical Physics
Volume340
Issue number1-3
DOIs
StatePublished - Nov 9 2007

Keywords

  • Coherent states theory
  • Proton-molecule collisions
  • Scattering

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