The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.
Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene
Abstract
Time-dependent density functional theory (TDDFT) is applied to calculate vertical excitation energies of trans -1,3-butadiene, trans − trans -1,3,5-hexatriene, all- trans -1,3,5,7-octatetraene, and all- trans -1,3,5,7,9-decapentaene. Attachment and detachment densities for transitions in butadiene and decapentaene from the ground state to the 2 1 A g and 1 1 B u excited states are also calculated and analyzed. Based on comparisons with experimental results and high level ab initio calculations in the literature, significant improvement over configuration−interaction singles is observed for the 2 1 A g state of the polyenes, which has been known to have significant double excitation character. For the 1 1 B u state, TDDFT underestimates the excitation energy by 0.4−0.7 eV. In this case we have observed a significant difference between the results for TDDFT and TDDFT within the Tamm−Dancoff approximation, both in excitation energies and, at least for butadiene, in the character of the excited state.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
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Martin, R. L. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1558471 · Cited by 2,761
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
Dreuw, A., & Head-Gordon, M. (2005) · Chemical Reviews · doi:10.1021/cr0505627 · Cited by 2,722
Self-citationInfluence of Triplet Instabilities in TDDFT
Peach, M. J. G., Williamson, M. J., & Tozer, D. J. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200651r · Cited by 384
Metadata
- Authors
- Hsu, C.-P., Hirata, S., & Head-Gordon, M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2000-12-16
- Volume
- 105
- Issue
- 2
- Pages
- 451-458
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1964124549
- Cited by
- 276
- References
- 35
- FWCI
- 6.40
- Type
- journal article
- Language
- en
- Open access
- closed
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