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Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution

✍ Scribed by Bernasconi, Leonardo; Sprik, Michiel

Book ID
126903146
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
192 KB
Volume
109
Category
Article
ISSN
0022-3654

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Time-dependent density functional theory
Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP–(H2O)1,2 clusters
✍ Rui Wang; Ce Hao; Peng Li; Ning-Ning Wei; Jingwen Chen; Jieshan Qiu 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 502 KB

## Abstract The time‐dependent density functional theory (TDDFT) method has been carried out to investigate the excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in hydrogen‐donating water solvent. The infrared spectra of the hydrogen‐bonded solute−solvent complexes in electronica