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

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 d 4 and d 6 derivatives. The results are correlated with monomer calculations and experimental data for crystalline formamide.