Equilbrium geometry and electrical polarizability of formic acid, formamide and their cyclic hydrogen-bonded paris

The equilibrium geometry, stabilization energy, and electric polarizability of formic acid, formamide, and the three possible cyclic hydrogen-bonded pairs are obtained by ab initio calculations using the STO-3G, 4-31G, and 6-31G** bases. These three properties are found to be very much dependent on the basis set extension. The polarizability of the dimers is found to be basically additive in contribution from the monomeric moieties.