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Density functional studies of free radicals: accurate geometry and hyperfine coupling prediction for semiquinone anions

✍ Scribed by Patrick J. O'Malley; Simon J. Collins


Book ID
107736619
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
305 KB
Volume
259
Category
Article
ISSN
0009-2614

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Hybrid density functional studies of a b
✍ O'malley, Patrick J. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 208 KB πŸ‘ 2 views

Hybrid density functional calculations are performed on models of the bacteriopheophytin a molecule, which acts as an electron acceptor in the initial electron transfer events of bacterial photosynthesis. The geometry of the neutral and one-electron reduced free radical form are calculated. Little v