By Mikito Toda, Tamiki Komatsuzaki, Tetsuro Konishi, Stephen Berry
Read or Download Advances in Chemical Physics Vol. 130 - Part B: Geometrical Structures of Phase Space In Multi-dimensional Chaos: Applications To Chemical Reaction Dynamics In Complex Systems PDF
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Additional info for Advances in Chemical Physics Vol. 130 - Part B: Geometrical Structures of Phase Space In Multi-dimensional Chaos: Applications To Chemical Reaction Dynamics In Complex Systems
As long as a trajectory stays close to each torus, the corresponding mode can be temperature, geometry, and variational structure 33 Figure 3. Deﬁnition of the vectors normal to the triangle planes. When an isomerization occurs from the PBP structure to the COCT, the angle between n~34 and n~23 , namely K2334, undergoes a large change. (Reproduced from Ref. ) Figure 4. The time series of K2334 at three typical energy regions. (a) À15:505E (solid-like phase), (b) À13:505E (coexistence region), and (c) À11:505E (liquid-like phase).
Phys. 96, 1376 (1992). 9. R. J. Hinde and R. S. Berry, J. Chem. Phys. 99, 2942 (1993). 10. D. J. Wales and R. S. Berry, J. Phys. B 24, L351 (1991). 11. C. Amitrano and R. S. Berry, Phys. Rev. Lett. 68, 729 (1992). 12. R. S. Berry, Compt. Rend. Phys. 3, 1 (2002). 13. C. Amitrano and R. S. Berry, Phys. Rev. E 47, 3158 (1993). 14. T. Komatsuzaki and M. Nagaoka, Chem. Phys. Lett. 265, 91 (1997). 15. T. Komatsuzaki and M. Nagaoka, J. Chem. Phys. 105, 10838 (1996). 16. T. Komatsuzaki and R. S. Berry, J.
Phys. 110, 9160 (1999). ] coefﬁcient,’’ to take into account that trajectories could re-cross even the most precisely deﬁned dividing surface between reactant and product. With the phase-space representation, the transmission coefﬁcient is essentially unity [20,21]. One issue opens with the separability and regularity of the reaction coordinate. It seems that the range of regularity becomes narrower as the energy of the system increases above the top of the saddle. At 50% higher than the barrier, the regularity is very apparent, as Fig.
Advances in Chemical Physics Vol. 130 - Part B: Geometrical Structures of Phase Space In Multi-dimensional Chaos: Applications To Chemical Reaction Dynamics In Complex Systems by Mikito Toda, Tamiki Komatsuzaki, Tetsuro Konishi, Stephen Berry