Journal of Chemical Physics, Vol.103, No.14, 6021-6028, 1995
Overcoming the Zero-Point Dilemma in Quasi-Classical Trajectories - (He,H-2(+)) as a Test-Case
We present a new technique for circumventing the problem of the zero-point leak in classical trajectories by extending the action-billiard approach of de Aguiar and Ozorio de Almeida [Nonlinearity 5, 523 (1992)]. In addition to demonstrating its utility in a model problem, we examine the application of various methods of overcoming the zero-point leak in the case of collinear He+H-2(+) collisions. We also show that not neglecting leaky trajectories gives, on an average, good agreement with quantal results for collinear as well as 3-dimensional collisions.
Keywords:RATE CONSTANTS;CLASSICAL TRAJECTORIES;CROSS-SECTIONS;REACTION HE+H2+-)HEH++H;REDUCED DIMENSIONALITY;IRREGULAR SCATTERING;VIBRATIONAL-ENERGY;QUANTUM SCATTERING;DYNAMICS;COLLISIONS