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Título

A computational study of the potential energy surface of peroxyformic acid dimers

AutorSolimannejad, Mohammad; Shahbazi, Farzin; Alkorta, Ibon
Fecha de publicación2010
EditorAmerican Chemical Society
CitaciónThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 114: 9388- 9393 (2010)
ResumenMP2 and M05-2x calculations with aug-cc-pVDZ basis sets were used to analyze intermolecular interactions in peroxyformic acid dimers. A total of 18 and 16 minima were located on the potential energy surface of HOOCHO dimer complexes at M05-2x and MP2 computational levels, respectively. The BSSE corrected interaction energies are in a range between 9 and 34 kJ mol 1 at the MP2/aug-cc-pVDZ computational level. The atoms-in-molecules (AIM) theory was also applied to explain the nature of the complexes. The interaction energies have been partitioned with the natural energy decomposition analysis (NEDA) showing that the most important attractive term corresponds to the charge transfer. © 2010 American Chemical Society.
URIhttp://hdl.handle.net/10261/81171
DOI10.1021/jp1056539
Identificadoresdoi: 10.1021/jp1056539
issn: 1089-5639
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