R. Kumaresan et P. Kolandaivel, STRUCTURE AND STABILITY OF THE FORMIC-ACID MONOMER AND THE FORMIC ACID-WATER COMPLEX - AN AB-INITIO STUDY, Zeitschrift für physikalische Chemie, 192, 1995, pp. 191-199
Citations number
30
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
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.