The DOI matches its Crossref record; 24 of the 24 references it cites were found in a registry or an index.
Solvent effect on vertical electronic transitions by the polarizable continuum model
Abstract
A recent extension of the polarizable continuum solvation model (PCM) to excited electronic states is applied to the study of solvent effects on electronic transitions, accounting for both electrostatic and nonelectrostatic solute–solvent interactions. A general formalism for nonequilibrium electrostatic solvation is developed, applicable to all PCM versions, and a recent procedure for the quantum-mechanical computation of dispersion and repulsion solute–solvent interactions is implemented and used for the first time in this context. The procedure is applied to the study of the n→π* transition of acetone in aqueous and nonaqueous solvents: nonequilibrium effects are very important in polar environments; also, the inclusion of dispersion and repulsion is mandatory to obtain the correct trend of the solvatochromic shifts. The effect of adding some explicit solvent molecules is also analyzed.
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Cites
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Self-citationMiertuš, S., Scrocco, E., & Tomasi, J. (1981) · Chemical Physics · doi:10.1016/0301-0104(81)85090-2 · Cited by 8,937
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Exploring chemistry with electronic structure methods
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Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
Cossi, M., Barone, V., Cammi, R., & Tomasi, J. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00349-1 · Cited by 3,440
Self-citationAtomic charges derived from semiempirical methods
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Self-citationAb initio study of ionic solutions by a polarizable continuum dielectric model
Cossi, M., Barone, V., Mennucci, B., & Tomasi, J. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00106-7 · Cited by 1,622
Self-citationA scaled particle theory of aqueous and nonaqueous solutions
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Cited by
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Self-citationTime-dependent density functional theory for molecules in liquid solutions
Cossi, M., & Barone, V. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1394921 · Cited by 2,081
Self-citationAb Initio Nonadiabatic Quantum Molecular Dynamics
Curchod, B. F. E., & Martínez, T. J. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00423 · Cited by 709
Ong, S. P., Andreussi, O., Wu, Y., Marzari, N., & Ceder, G. (2011) · Chemistry of Materials · doi:10.1021/cm200679y · Cited by 425
Pareek, S., Jain, D., Hussain, S., Biswas, A., Shrivastava, R., Parida, S. K., Kisan, H. K., Lgaz, H., Chung, I.-M., & Behera, D. (2019) · Chemical Engineering Journal · doi:10.1016/j.cej.2018.08.079 · Cited by 375
Metadata
- Authors
- Cossi, M., & Barone, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-02-01
- Volume
- 112
- Issue
- 5
- Pages
- 2427-2435
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2027252261
- Cited by
- 444
- References
- 24
- FWCI
- 4.74
- Type
- journal article
- Language
- en
- Open access
- closed
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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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