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Computer simulation of the infrared spectrum of hydrogen bonded crystalline formic acid

✍ Scribed by Henryk T. Flakus

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
914 KB
Volume
50
Category
Article
ISSN
0301-0104

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Computational study of the process of hy
Computational study of the process of hydrogen bond breaking: The case of the formamide–formic acid complex
✍ Luis F. Pacios πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 559 KB

## Abstract MP2/6‐311++G(d,p) and B3LYP/6‐311++G(d,p) quantum calculations are used to study the formamide–formic acid complex (FFAC), a system bound by two hydrogen bonds, Nο£ΏHΒ·Β·Β·O and Oο£ΏHΒ·Β·Β·O, that forms a bond ring at equilibrium. When the intermolecular separation between monomers __R__ increase