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Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory

✍ Scribed by Handy, Nicholas C.; Murray, Christopher W.; Amos, Roger D.


Book ID
121194858
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
728 KB
Volume
97
Category
Article
ISSN
0022-3654

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Excitation energies of benzene from Kohn
✍ Handy, Nicholas C.; Tozer, David J. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 166 KB πŸ‘ 1 views

Singlet and triplet vertical excitation energies are determined for benzene using time-dependent Kohn᎐Sham density functional theory. The potential of the HCTH continuum functional is explicitly corrected, using a recently developed procedure, to impose the appropriate y1rr q C asymptotic Ž U . Ž .