Structures of the formic acid trimer
作者： Amlan K Roy , Ajit J Thakkar
DOI: 10.1016/J.CPLETT.2004.01.031
关键词: Trimer 、 Dimer 、 Chemistry 、 Gibbs free energy 、 Ring (chemistry) 、 Monomer 、 Molecular physics 、 Formic acid 、 Potential energy surface 、 Basis set 、 Atomic physics
摘要: Abstract Hybrid density functional calculations are used to locate 33 local minima on the potential energy surface of formic acid trimer. Additional computations performed for 14 lowest-energy structures assess their sensitivity enlarging basis set and varying functional. Energies enthalpies show that global minimum is a planar structure consisting dimer bound third monomer by strong O–H⋯O bond. However, planar, symmetric ring has lowest Gibbs free energy.
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