Correlation Effects in the Double Proton Transfer of the Formic Acid Dimer
β Scribed by Henryk Chojnacki
- Book ID
- 110261186
- Publisher
- Springer
- Year
- 1997
- Weight
- 142 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0925-5125
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π SIMILAR VOLUMES
The mechanism of the double proton transfer in formic acid dimer has been studied by the CNDO/2 .method in a quasi-dynamic way taking into account some zero-point vibrational deformations of the heavy atom skeleton. Substantial lowering of the potential barrier for the coupled motion of two protons
Structures and relative energies were obtained for the hydrogen bonded dimers of formamide and formamidic acid using the 3-21G basis set. A double proton transfer transition state is claimed to link these two dimers. While the structure of the transition state was intermediate between those of the t
If t!xe "0 quadrupole double resonaute results at room temperature for a number of hydrogen-bonded dimeric carboxy& acids, and fi-oxak acid, are inlerpreled in 1errn.s of a proton disorder model, ir can be shown that de absented variations