A formula to compute the microcanonical volume of reactive initial conditions in transition state theory

H Waalkens, AD Burbanks, S Wiggins

Research output: Contribution to journalArticle (Academic Journal)peer-review

29 Citations (Scopus)

Abstract

We present the formal proof of a procedure to compute the phase-space volume of initial conditions for trajectories that, for a constant energy, escape or 'react' from a multi-dimensional potential well with one or several exit/entrance channels. The procedure relies on a phase-space formulation of transition state theory. It gives the volume of reactive initial conditions as the sum over the exit/entrance channels where each channel contributes by the product of the phase-space flux associated with the channel and the mean residence time in the well of those trajectories which escape through the channel. An example is given to demonstrate the computational efficiency of the procedure.
Translated title of the contributionA formula to compute the microcanonical volume of reactive initial conditions in transition state theory
Original languageEnglish
Pages (from-to)L759 - L768
JournalJournal of Physics A: Mathematical and General
Volume38 (45)
Publication statusPublished - Nov 2005

Bibliographical note

Publisher: IOP Publishing Ltd
Other identifier: IDS Number: 986QY

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