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Absorption and Fluorescence of 3-Methylindole: A Theoretical Study, Including H 2 O Interactions

✍ Scribed by Somers, Ken R. F.; Ceulemans, Arnout


Book ID
126322856
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
127 KB
Volume
108
Category
Article
ISSN
1089-5639

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We investigated the adsorption and heterolytic dissociation of H 2 0 and H2 molecules on a (ZnO)\*? cluster corresponding to ZnO (OOOl), (OOOl), and (lOi0) surfaces using MNDO, AM^, and PM3 semiempirical procedures. The geometry of the adsorbed molecule has been optimized in order to analyze binding