Computer Sciences Dept.

Discrete Mechanics for Nonseparable Potentials with Application to the Leps Form

Robert LaBudde, Donald Greenspan

In previous work, a new numerical method "discrete mechanics" was presented which conserved exactly the additive constants of motion. The basic formulae of "discrete mechanics" were originally derived for the case of a separable, radial potential. In the present work, "discrete mechanics" is extended to include nonseparable potentials with separable, radial arguments. Application to the LEPS potential form, common in modeling chemical reactions, is discussed.

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