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Classical Trajectory and Monte Carlo Techniques

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Springer Handbook of Atomic, Molecular, and Optical Physics

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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.

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Author information

Authors and Affiliations

  1. Physics Program, Guangdong Technion – Israel Institute of Technology, Shantou, Guangdong, China

    Marcelo Ciappina

  2. Bariloche Atomic Centre, National Atomic Energy Commission, Bariloche, Argentina

    Raul O. Barrachina

  3. Institute of Physics, University of Rostock, Rostock, Germany

    Francisco Navarrete

  4. Physics Dept., University of Missouri-Rolla, Rolla, MO, USA

    Ronald E. Olson

Authors
  1. Marcelo Ciappina
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  2. Raul O. Barrachina
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  3. Francisco Navarrete
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  4. Ronald E. Olson
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Corresponding author

Correspondence to Marcelo Ciappina .

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Editors and Affiliations

  1. Dept. of Physics, University of Windsor, N9B 3P4, Windsor, ON, Canada

    Gordon W. F. Drake

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Ciappina, M., Barrachina, R.O., Navarrete, F., Olson, R.E. (2023). Classical Trajectory and Monte Carlo Techniques. In: Drake, G.W.F. (eds) Springer Handbook of Atomic, Molecular, and Optical Physics. Springer Handbooks. Springer, Cham. https://doi.org/10.1007/978-3-030-73893-8_62

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