Faculty of Pharmaceutical Sciences, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113, Japan
Institute for Molecular Science, Myodaiji, Okazaki 444, Japan
a On leave from Faculty of Chemistry, Jagiellonian University, Cracow, Poland.
Abstract:
Ab initio SCF MO calculations (with the 4-31G basis set) have been carried out to determine the equilibrium geometry, vibrational 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.