Title of article
How many intramolecular hydrogen bonds does the oxalic acid dimer have?
Author/Authors
Blair، نويسنده , , Shamus A. and Thakkar، نويسنده , , Ajit J.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
5
From page
198
To page
202
Abstract
Second-order Møller–Plesset (MP2) calculations are used to locate 69 unique minima on the potential energy surface of the oxalic acid dimer. Additional MP2 calculations, with and without scaling of the spin components of the correlation energy, are performed for 24 selected minima using larger basis sets. The global minimum is a dimer in which one of the monomers is not in its lowest-energy rotameric form. The dimer has two intermolecular and three intramolecular hydrogen bonds.
Journal title
Chemical Physics Letters
Serial Year
2010
Journal title
Chemical Physics Letters
Record number
1929695
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