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H_{2}O hydrogen bonding in density-functional theory

✍ Scribed by Hamann, D. R.

Book ID
115449337
Publisher
The American Physical Society
Year
1997
Tongue
English
Weight
150 KB
Volume
55
Category
Article
ISSN
1098-0121

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## 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