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Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation
Abstract
The electrostatic relationships necessary for the quantum-mechanical evaluation of the properties of a solute experiencing sudden changes in its internal charge distribution are here presented in a form suitable to perform accurate quantum-mechanical calculations of the solute properties. Attention has been paid to express the boundary conditions in the most convenient form and to avoid further constraints on the elaboration of the computational procedures. The approach exploits the separation of orientational (inertial) and electronic (inertialess) components of the polarization and complements the polarizable continuum method [Chem. Phys. 65, 239 (1982)], usually employed for static descriptions. Examples of application of the method to photoionization and electronic transitions processes are shown.
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Citations
Cited by
Quantum Mechanical Continuum Solvation Models
Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 16,868
Self-citationCossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Tomasi, J., Mennucci, B., & Cancès, E. (1999) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/s0166-1280(98)00553-3 · Cited by 2,583
Self-citationImplicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Solvent effect on vertical electronic transitions by the polarizable continuum model
Cossi, M., & Barone, V. (2000) · The Journal of Chemical Physics · doi:10.1063/1.480808 · Cited by 444
Metadata
- Authors
- Aguilar, M. A., Olivares del Valle, F. J., & Tomasi, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1993-05-01
- Volume
- 98
- Issue
- 9
- Pages
- 7375-7384
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2058128658
- Cited by
- 194
- References
- 0
- FWCI
- 6.87
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation. https://app.cochat.ai/papers/10.1063/1.464728
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- Aguilar, M. A., Olivares del Valle, F. J., & Tomasi, J. (1993). Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation. The Journal of Chemical Physics. https://doi.org/10.1063/1.464728
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