Density functional study of carbonic acid clusters

摘要: Density functional calculations on carbonic acid H2CO3 are extended to clusters of up five such units. The most stable forms the linear, hydrogen-bonded analogs dimer with anti–anti orientation. We calculate structures and vibration frequencies, as well energy required bend stretch linear isomers. Linear chains ∼20 units should be favored over ring structures, they have a tensile strength reminiscent water molecules. also discuss planar, nonlinear three-dimensional