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First Hyperpolarizability of a Sesquifulvalene Transition Metal Complex by Time-Dependent Density-Functional Theory

✍ Scribed by Hieringer, Wolfgang; Baerends, Evert Jan


Book ID
121216539
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
186 KB
Volume
110
Category
Article
ISSN
1089-5639

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## Abstract The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time‐dependent density functional theory (TD‐DFT) calculations implemented in Gaussian03. In total, 41 exchange‐correlation (XC) functionals including first‐, second‐, and third‐genera