2019-12-08T00:50:25Z
https://digital.csic.es/dspace-oai/request
oai:digital.csic.es:10261/13343
2016-02-16T05:12:44Z
com_10261_14181
com_10261_4
col_10261_14182
00925njm 22002777a 4500
dc
García Vela, Alberto
author
2002-09-27
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.
Chemical Physics 285(2-3): 245-253 (2002)
0301-0104
http://hdl.handle.net/10261/13343
10.1016/S0301-0104(02)00818-2
Phase-space distribution
Classical dynamics
Ultraviolet photolysis
An alternative phase-space distribution to sample initial conditions for classical dynamics simulations