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Intramolecular charge delocalization and nonlinear optical properties from vibrational spectra

โœ Scribed by M. Del Zoppo; C. Castiglioni; M. Tommasini; P. Mondini; C. Magnoni; G. Zerbi


Book ID
117542745
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
208 KB
Volume
102
Category
Article
ISSN
0379-6779

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Intramolecular charge delocalization and
โœ D. Sajan; I. H. Joe; J. Zaleski; V. S. Jayakumar ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 212 KB

The density functional computations of MMP are performed at B3LYP/6-31G (d,p) level to derive equilibrium geometry, vibrational wavenumbers and intensities, and first hyperpolarizability. Large NLO efficiency predicted for the first time in this new class of compounds has been confirmed by powder ef