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An alternative phase-space distribution to sample initial conditions for classical dynamics simulations

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
285
Identifiers
DOI: 10.1016/s0301-0104(02)00818-2
Keywords
  • Phase-Space Distribution
  • Classical Dynamics
  • Ultraviolet Photolysis
Disciplines
  • Physics

Abstract

Abstract A new quantum-type phase-space distribution is proposed in order to sample initial conditions for classical trajectory simulations. The phase-space distribution is obtained as the modulus of a quantum phase-space state of the system, defined as the direct product of the coordinate and momentum representations of the quantum initial state. The distribution is tested by sampling initial conditions which reproduce the initial state of the Ar–HCl cluster prepared by ultraviolet excitation, and by simulating the photodissociation dynamics by classical trajectories. The results are compared with those of a wave packet calculation, and with a classical simulation using an initial phase-space distribution recently suggested. A better agreement is found between the classical and the quantum predictions with the present phase-space distribution, as compared with the previous one. This improvement is attributed to the fact that the phase-space distribution propagated classically in this work resembles more closely the shape of the wave packet propagated quantum mechanically.

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