Journal of Chemical Physics, Vol.104, No.11, 4041-4048, 1996
Multidimensional Semiclassical Tunneling Between Asymmetric Wells via 2 Channels
We have developed a semiclassical method, based on the models proposed by Miller and co-workers, for calculating tunneling effects in asymmetric double-well systems. The procedure can be easily implemented within standard classical trajectory simulations and thus allows for explicit treatment of the full-dimensional dynamics. We have applied the method to HSiOH cis-trans isomerization.
Keywords:UNIMOLECULAR REACTION DYNAMICS;MODE SPECIFICITY;HYDROXYSILYLENE;ISOMERIZATION;STABILITY;SILANONE;HSIOH