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Experimental and computational study of crystalline formic acid composed of the higher-energy conformer

✍ Scribed by Hakala, Mikko; Marushkevich, Kseniya; Khriachtchev, Leonid; Hämäläinen, Keijo; Räsänen, Markku


Book ID
121849242
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
545 KB
Volume
134
Category
Article
ISSN
0021-9606

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Computational study of the process of hy
✍ Luis F. Pacios 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 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, NH···O and OH···O, that forms a bond ring at equilibrium. When the intermolecular separation between monomers __R__ increase