STRUCTURE AND STABILITY OF THE FORMIC-ACID MONOMER AND THE FORMIC ACID-WATER COMPLEX - AN AB-INITIO STUDY

The equilibrium geometries of formic acid in cis and trans structures have been determined at the self consistent field (SCF) level, employi ng split valence basis sets. The hydrogen bond of the formic acid...wa ter complex has been studied by the concepts of the density functional theory; the intermolecular distances, interaction energies and atomic charges for the trans and cis structures of the formic acid have been calculated. Also the force constants and mean vibration amplitudes we re determined for the formic acid molecule.