The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2
Abstract
An extension of the classical trajectory approach is proposed that may be useful in treating many types of nonadiabatic molecular collisions. Nuclei are assumed to move classically on a single potential energy surface until an avoided surface crossing or other region of large nonadiabatic coupling is reached. At such points the trajectory is split into two branches, each of which follows a different potential surface. The validity of this model as applied to the HD2+ system is assessed by numerical integration of the appropriate semiclassical equations. A 3d “trajectory surface hopping” treatment of the reaction of H+ with D2 at a collision energy of 4 eV is reported. The excellent agreement with experiment is an encouraging indication of the potential usefulness of this approach.
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Citations
Cites
Non-adiabatic crossing of energy levels
Zener, C. (1932) · Proceedings of the Royal Society of London Series A Containing Papers of a Mathematical and Physical Character · doi:10.1098/rspa.1932.0165 · Cited by 4,572
Cited by
Variational quantum algorithms
Cerezo, M., Arrasmith, A., Babbush, R., Benjamin, S. C., Endo, S., Fujii, K., McClean, J. R., Mitarai, K., Yuan, X., Cincio, L., et al. (2021) · Nature Reviews Physics · doi:10.1038/s42254-021-00348-9 · Cited by 3,385
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Subotnik, J. E., Jain, A., Landry, B., Petit, A., Ouyang, W., & Bellonzi, N. (2016) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040215-112245 · Cited by 438
Li, X., Tully, J. C., Schlegel, H. B., & Frisch, M. J. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2008258 · Cited by 386
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Metadata
- Authors
- Tully, J. C., & Preston, R. K.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1971-07-15
- Volume
- 55
- Issue
- 2
- Pages
- 562-572
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2055032509
- Cited by
- 1,636
- References
- 1
- FWCI
- 23.73
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tully, J. C., & Preston, R. K. (1971). Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2. The Journal of Chemical Physics. https://doi.org/10.1063/1.1675788
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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