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Electronic structure study using density functional theory in organic dendrimers

✍ Scribed by Rocio-Margarita Gutiérrez-Pérez; Norma Flores-Holguín; Daniel Glossmann-Mitnik; Luz-Maria Rodriguez-Valdez

Publisher
Springer-Verlag
Year
2010
Tongue
English
Weight
467 KB
Volume
17
Category
Article
ISSN
1610-2940

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The AICO molecule has been experimentally characterized as a strong complex with a large red-shift of the Vco stretching mode. Post Hartree-Fock ab initio methods including the treatment of correlation effects have predicted this molecule to be a weakly bound van der Waals complex, and were not able