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Application of time-dependent density-functional theory to electron-ion coupling in ethylene

Abstract:

To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the π-π* transition in ethylene. The observed optical transition strength in the 7-8.5 eV region shows a complex structure arising from coupling to C-C stretch motion, to torsional motion, and to Rydberg excitations. The mean energy of the observed peak is reproduced to about 0.2 eV accuracy by...

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Publication status:
Published

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Publisher copy:
10.1560/JJHK-ACM8-2E6M-DK9C

Authors


Bertsch, GF More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Mathematical Inst
Journal:
ISRAEL JOURNAL OF CHEMISTRY
Volume:
42
Issue:
2-3
Pages:
151-156
Publication date:
2002
DOI:
EISSN:
1869-5868
ISSN:
0021-2148
URN:
uuid:18873202-fccf-496d-bd27-9bf8ae27e3fe
Source identifiers:
28800
Local pid:
pubs:28800
Language:
English

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