How many intramolecular hydrogen bonds does the oxalic acid dimer have?
作者： Shamus A. Blair , Ajit J. Thakkar
DOI: 10.1016/J.CPLETT.2010.07.019
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摘要: Abstract Second-order Moller–Plesset (MP2) calculations are used to locate 69 unique minima on the potential energy surface of oxalic acid dimer. Additional MP2 calculations, with and without scaling spin components correlation energy, performed for 24 selected using larger basis sets. The global minimum is a dimer in which one monomers not its lowest-energy rotameric form. has two intermolecular three intramolecular hydrogen bonds.
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