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Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption
Abstract
Time dependent density functional theory (TDDFT) was applied to a description of optically allowed electronic transitions for C 60 ( I h ), C 70 ( D 5 h ), C 76 ( D 2 ), C 78 ( C 2 v ), C 78 ( C 2 v ‘ ), C 78 ( D 3 ), C 78 ( D 3 h ), C 78 ( D 3 h ‘ ), and C 80 ( D 2 ). We present a detailed comparison of experiment (solution spectra in toluene and n -hexane) and theory (vibrationless/gas phase) for all fullerenes except C 78 ( D 3 h, D 3 h ‘ ) which have not yet been isolated. The level of agreement is good enough to allow assignment of dominant spectral features.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Self-interaction correction to density-functional approximations for many-electron systems
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Cited by
Martin, R. L. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1558471 · Cited by 2,761
Hay, P. J. (2002) · The Journal of Physical Chemistry A · doi:10.1021/jp013949w · Cited by 719
Implementation of time-dependent density functional response equations
van Gisbergen, S. J. A., Snijders, J. G., & Baerends, E. J. (1999) · Computer Physics Communications · doi:10.1016/s0010-4655(99)00187-3 · Cited by 676
Time-dependent density functional theory for radicals
Hirata, S., & Head-Gordon, M. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00137-2 · Cited by 474
On the density matrix based approach to time-dependent density functional response theory
Furche, F. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1353585 · Cited by 428
Hsu, C.-W., Lin, C.-C., Chung, M.-W., Chi, Y., Lee, G.-H., Chou, P.-T., Chang, C.-H., & Chen, P.-Y. (2011) · Journal of the American Chemical Society · doi:10.1021/ja2026568 · Cited by 365
Electronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach
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Turbo charging time-dependent density-functional theory with Lanczos chains
Rocca, D., Gebauer, R., Saad, Y., & Baroni, S. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2899649 · Cited by 277
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Hay, P. J., Martin, R. L., & Schreckenbach, G. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp000519h · Cited by 261
Matsuzawa, N. N., Ishitani, A., Dixon, D. A., & Uda, T. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp003937v · Cited by 253
Metadata
- Authors
- Bauernschmitt, R., Ahlrichs, R., Hennrich, F. H., & Kappes, M. M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-05-01
- Volume
- 120
- Issue
- 20
- Pages
- 5052-5059
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2070101361
- Cited by
- 361
- References
- 2
- FWCI
- 10.62
- Type
- journal article
- Language
- en
- Open access
- closed
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