Classical Trajectory and Monte Carlo Techniques

TY - CHAP

T1 - Classical Trajectory and Monte Carlo Techniques

AU - Ciappina, Marcelo

AU - Barrachina, Raul O.

AU - Navarrete, Francisco

AU - Olson, Ronald E.

PY - 2023/1/1

Y1 - 2023/1/1

N2 - 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.

AB - 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.

KW - electron capture

KW - differential cross section

KW - target nucleus

KW - angular scattering

KW - classical trajectory Monte Carlo

U2 - 10.1007/978-3-030-73893-8_62

DO - 10.1007/978-3-030-73893-8_62

M3 - 章节

SN - 978-3-030-73892-1

SP - 919

EP - 926

BT - Springer Handbook of Atomic, Molecular, and Optical Physics

PB - Springer International Publishing

ER -