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Study of an F center in molten KCl
Abstract
It is shown that a discretized version of Feynman’s path integral provides a convenient tool for the numerical investigation of the properties of an electron solvated in molten KCl. The binding energy, the magnetic susceptibility, and the pair correlation functions are calculated. The local structure around the solute electron appears to be different from that of an F center in the solid. The Feynman path of the electron dissolved in molten KCl is highly localized thus justifying the F center model. The effect of varying the e−-K+ pseudopotential is also reported.
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Citations
Cited by
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
Medders, G. R., Babin, V., & Paesani, F. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct5004115 · Cited by 435
Barely porous organic cages for hydrogen isotope separation
Liu, M., Zhang, L., Little, M. A., Kapil, V., Ceriotti, M., Yang, S., Ding, L., Holden, D. L., Balderas-Xicohténcatl, R., He, D., et al. (2019) · Science · doi:10.1126/science.aax7427 · Cited by 399
Metadata
- Authors
- Parrinello, M., & Rahman, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1984-01-15
- Volume
- 80
- Issue
- 2
- Pages
- 860-867
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2032224966
- Cited by
- 670
- References
- 0
- FWCI
- 35.96
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Study of an F center in molten KCl. https://app.cochat.ai/papers/10.1063/1.446740
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- Parrinello, M., & Rahman, A. (1984). Study of an F center in molten KCl. The Journal of Chemical Physics. https://doi.org/10.1063/1.446740
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
