THE DYNAMICS OF A QUANTAL RESERVOIR COUPLED TO CLASSICAL MODES - A MIXED-MODE APPROACH TO DISSOCIATING MOLECULES

Date

1992-07-01

Author

YURTSEVER, E
UZER, T

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We have analyzed a three-mode model system to study quantum effects in a dissociative process. An algorithm which combines Hamilton's and time-dependent Schroedinger equations in an SCF manner is applied. Large differences in the qualitative behaviour of trajectories are observed which suggests a chaotic nature. The monitoring of the energy transfer or trajectories themselves by interactive computer graphics can be used to forecast possibilities of dissociation. It is also noted that the initial conditions strongly affect the dissociation process. We compare fully classical calculations with these mixed mode results, and analyze the reasons behind disparities.

Subject Keywords

Chemical bond, Energy transfer

URI

https://hdl.handle.net/11511/65369

Journal

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DOI

https://doi.org/10.1002/bbpc.19920960710

Collections

Department of Chemistry, Article

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Citation Formats

E. YURTSEVER and T. UZER, “THE DYNAMICS OF A QUANTAL RESERVOIR COUPLED TO CLASSICAL MODES - A MIXED-MODE APPROACH TO DISSOCIATING MOLECULES,” BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, pp. 906–913, 1992, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/65369.