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Ab initio MO calculation of force constants and dipole derivatives for the formamide dimer. An estimation of hydrogen-bond force constants

✍ Scribed by Marek J. Wójcik; Akiko Y. Hirakawa; Masamichi Tsuboi; Shigeki Kato; Keiji Morokuma

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
430 KB
Volume
100
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 monomer calculations and experimental data for crystalline formamide.

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