Ab initioinvestigation of the simultaneous motion of protons in the hydrogen bonds in the cyclic dimer of formamide
β Scribed by R. Janoschek
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 396 KB
- Volume
- 32
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The effect of changing the L C=O -. \* H on the energy of the linear hydrogen bond has been studied by ab initio calculations for one formamide-methane complex and two formamide-water complexes, which differ in the position of the second hydrogen (H2,) of the water molecule (i.e. the one not involve
Dedicated to Professor Michele Parrinello on the occasion of his 60th birthday.
Ab initio SCF h10 calculations (with the 4-31G basis set) have been carried out to determine the equilibrium Seometry, vibmtional frequencies, dipole-moment derivatives, and force constants for intermolecular modes of the formamide dimer and its d4 and d6 derivatives. The results are correlated with