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Ab initioinvestigation of the simultaneous motion of protons in the hydrogen bonds in the cyclic dimer of formamide

✍ Scribed by R. Janoschek


Publisher
Springer
Year
1973
Tongue
English
Weight
396 KB
Volume
32
Category
Article
ISSN
1432-2234

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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

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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