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Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)

✍ Scribed by Besley, Nicholas A.; Noble, Adam


Book ID
127263250
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
174 KB
Volume
111
Category
Article
ISSN
1932-7447

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Time-dependent density functional theory
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## Abstract The effect of both solvent polarity and hydrogen bonding (HB) on the electronic transition energy of Coumarin 102 (C102) has been examined using the time‐dependent density functional theory (TDDFT). Solvent effect on both geometry and electronic transition energy is evaluated using the