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Molecular and Atomic Polarizabilities: Thole's Model Revisited
Abstract
Thole's modified dipole interaction model for constructing molecular polarizabilities from effective, isotropic atomic polarizabilities is reviewed and extended. We report effective atomic polarizabilities for H, C, N, O, S, and the halogen atoms, independent of their chemical environment. They are obtained by fitting the model both to experimental and calculated molecular polarizabilities, the latter to enable one to model ab initio polarizabilities for various basis sets.
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Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp910674d · Cited by 1,440
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H.-T., Cheng, X., et al. (2024) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.4c04100 · Cited by 136
From QM/MM to ML/MM: A new era in multiscale modeling
Grassano, J. S., Pickering, I., Roitberg, A. E., Estrin, D. A., & Semelak, J. A. (2025) · Chemical Physics Reviews · doi:10.1063/5.0260078 · Cited by 20
Metadata
- Authors
- van Duijnen, P. T., & Swart, M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-03-12
- Volume
- 102
- Issue
- 14
- Pages
- 2399-2407
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2057554431
- Cited by
- 537
- References
- 0
- FWCI
- 3.93
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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