October 1, 1992

Reaction path potentials in internal coordinates: Application to the dissociation of HCOH.+

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Abstract

A method for transforming an intrinsic reaction path potential into an internal-coordinate path potential is presented. The form of the resulting potential is suitable for use in classical trajectory simulations. The method is applied to dissociation of HCOH.+ (and deuterated analogs) via a direct cleavage pathway. Kinetic energy release values are compared with experimental results and previous calculations.

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synapsesocial.com/papers/6a17bb8c1723722a886eec64 — DOI: https://doi.org/10.1063/1.463844

Authors

Ngai Ling

Australian National University

Michael A. Collins

University of Wisconsin–Milwaukee

Journals

The Journal of Chemical Physics

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Australian National University

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Reaction path potentials in internal coordinates: Application to the dissociation of HCOH.+

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Abstract

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