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Cited by 253

The DOI matches its Crossref record; 58 of the 58 references it cites were found in a registry or an index.

Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region

Matsuzawa, Nobuyuki N., Ishitani, Akihiko, Dixon, David A., Uda, Tsuyoshi·2001·The Journal of Physical Chemistry A
DOI 10.1021/jp003937v
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Abstract

The results of time-dependent density functional theory (TD-DFT) calculations of the transition energies and oscillator strengths of the excited states of formaldehyde, benzene, ethylene, and methane are reported. The local DFT (LDFT) transition energies tend to be smaller than experimental values by 0.1−1.3 eV. Inclusion of nonlocal (NLDFT) (gradient corrected) effects made the calculated energies larger than the LDFT values and thus made the energies closer to the experimental values for formaldehyde, ethylene, and methane. For benzene, no significant change in the calculated transition energies due to the addition of nonlocal effects was observed. The TD-DFT oscillator strengths are much better than those found at the configuration interaction singles (CIS) level. The agreement between the calculated TD-DFT values and the experimental values for the oscillator strengths is quite good, at least semiquantitative at both the LDFT and NLDFT levels.

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Metadata

Authors
Matsuzawa, N. N., Ishitani, A., Dixon, D. A., & Uda, T.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2001-05-01
Volume
105
Issue
20
Pages
4953-4962
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp003937v
OpenAlex
W2024668428
Cited by
253
References
58
FWCI
6.36
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

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