Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications
(c) 2007 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 13 vom: 05. Okt., Seite 2111-21 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | (c) 2007 Wiley Periodicals, Inc. A new implementation of the classical reaction path-Liouville algorithm, as developed by the authors in the preceding paper, is tested with several chemical reactions. It results in a simple algorithm, which may be used straightforwardly for the calculation of rate constants, as well as to extract dynamical information of the reactive process. Results for the rate constant have been compared to transition state calculations, confirming that it provides a new lower bound than traditional transition state estimates. In addition, the time-dependence of the kinetic energy stored in vibrational modes has been studied, as a means of characterizing the importance of each normal mode inside the reaction mechanism |
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| Beschreibung: | Date Completed 16.10.2007 Date Revised 19.07.2007 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |