Classical Trajectory and Monte Carlo Techniques

Marcelo Ciappina, Raul O. Barrachina, Francisco Navarrete, Ronald E. Olson

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

Abstract

The classical trajectory Monte Carlo (CTMC) method originated with Hirschfelder, who studied the H + D2 exchange reaction using a mechanical calculator 1 . With the availability of computers, the CTMC method was actively applied to a large number of chemical systems to determine reaction rates and final state vibrational and rotational populations (e.g., Karplus et al. 2 ). For atomic physics problems, a major step was introduced by Abrines and Percival 3 , who employed Kepler's equations and the Bohr–Sommerfield model for atomic hydrogen to investigate electron capture and ionization for intermediate velocity collisions of H+ + H. An excellent description is given by Percival and Richards 4 . The CTMC method has a wide range of applicability to strongly coupled systems, such as collisions by multiply charged ions 5 . In such systems, perturbation methods fail, and basis set limitations of coupled-channel molecular-orbital and atomic-orbital techniques have difficulty in representing the multitude of active excitation, electron capture, and ionization channels.
Original languageEnglish
Title of host publicationSpringer Handbook of Atomic, Molecular, and Optical Physics
PublisherSpringer International Publishing
Pages919-926
ISBN (Electronic)978-3-030-73893-8
ISBN (Print)978-3-030-73892-1
DOIs
StatePublished - 1 Jan 2023

Keywords

  • electron capture
  • differential cross section
  • target nucleus
  • angular scattering
  • classical trajectory Monte Carlo

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