Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing method
Copyright 2009 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 31(2010), 2 vom: 30. Jan., Seite 362-70 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2009 Wiley Periodicals, Inc. A theoretical investigation of the nonadiabatic processes that are involved in the full three-dimensional D+H(2), H+D(2), D(+)+H(2), and H(+)+D(2) reaction systems has been performed using the method of coherence switching with decay of mixing (CSDM) developed by Truhlar and coworkers. The electronic density matrix for each trajectory is fully coherent in the CSDM method, and a switching algorithm different to the original "decay of mixing" method is used to determine the pure state toward which the decoherent force drives the system. By solving the equations for the evolution of the electronic state populations along the semiclassical trajectory, the ensemble can present effective physical insight into nonadiabatic dynamics. The calculations for the D+H(2) and H+D(2) systems is based on the double many body expansion potential energy surface. The potential energy surface constructed by Kamisaka et al. is employed in the calculation of D(+)+H(2) and H(+)+D(2) reactions. The cross sections and the reaction probabilities for the total angular momentum J = 0 are calculated for all of these systems. The calculated results from the CSDM method are in good agreement with exact quantum mechanical calculations and experimental measurements |
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| Beschreibung: | Date Completed 21.06.2010 Date Revised 16.12.2009 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21329 |