Theoretical Studies on the Hydrogen Bonding Interaction of Complexes of Formic Acid with Water

摘要: The hydrogen bonding of the complexes formed between formic acid and water molecules (with up two water) has been completely investigated in present study using density functional theory (DFT) second-order Moller−Plesset perturbation (MP2) method; large basis sets 6-311++g(d,p) 6-311++g(2d,2p) have employed to determine equilibrium structure vibrational frequencies interacting complexes. Twelve reasonable geometries on potential energy hypersurface system are considered; six with one molecule, molecules. For three (T)-formic (C)-formic acid, most stable is a cyclic double-hydrogen-bonded structure. molecules, we calculated structures, global minimum being optimized geometric parameters interaction energies for various ...