Time-Dependent Density Functional Theory As a Tool for Isomer Assignments of Hydrogen-Bonded Solute·Solvent Clusters
✍ Scribed by Thut, Markus; Tanner, Christian; Steinlin, Andreas; Leutwyler, Samuel
- Book ID
- 126009940
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 335 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen‐bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time‐dependent density functional theo
## 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