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Ab Initio Electronic Structure Calculation of the Redox Potentials of Bacteriochlorophyll and Bacteriopheophytin in Solution

✍ Scribed by Zhang, Linda Y.; Friesner, Richard A.


Book ID
118262238
Publisher
American Chemical Society
Year
1995
Tongue
English
Weight
425 KB
Volume
99
Category
Article
ISSN
0022-3654

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Ab initio calculation of the electronic
✍ Helge Johansen πŸ“‚ Article πŸ“… 1975 πŸ› John Wiley and Sons 🌐 English βš– 653 KB

## Abstract __Ab initio__ SCF‐LCAO‐MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ