{ "dc.contributor.author": "Daza, Martha C." , "dc.contributor.author": "Dobado, J. A." , "dc.contributor.author": "Molina Molina, José" , "dc.contributor.author": "Salvador Sedano, Pedro" , "dc.contributor.author": "Duran i Portas, Miquel" , "dc.contributor.author": "Villaveces, José Luis" , "dc.date.accessioned": "2011-02-10T10:32:54Z" , "dc.date.available": "2010-12-14T12:52:13Z" , "dc.date.available": "2011-02-10T10:32:54Z" , "dc.date.issued": "1999" , "dc.identifier.citation": "Daza, M.C., Dobado, J.A., Molina Molina, J., Salvador, P., Duran, M. i Villaveces, J.L. (1999). Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F−,Cl−, Br−,Li+,Na+) complexes. Journal of Chemical Physics, 110 (24), 11806-11813. Recuperat 10 febrer 2011,a http://link.aip.org/link/doi/10.1063/1.479166" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3240" , "dc.description.abstract": "Møller-Plesset (MP2) and Becke-3-Lee-Yang-Parr (B3LYP) calculations have been used to compare the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X- and X+ hydrogen peroxide complexes. The geometries and interaction energies were corrected for the basis set superposition error (BSSE) in all the complexes (1-5), using the full counterpoise method, yielding small BSSE values for the 6-311 + G(3df,2p) basis set used. The interaction energies calculated ranged from medium to strong hydrogen-bonding systems (1-3) and strong electrostatic interactions (4 and 5). The molecular interactions have been characterized using the atoms in molecules theory (AIM), and by the analysis of the vibrational frequencies. The minima on the BSSE-counterpoise corrected potential-energy surface (PES) have been determined as described by S. Simón, M. Duran, and J. J. Dannenberg, and the results were compared with the uncorrected PES" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Institute of Physics" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.479166" , "dc.relation.ispartof": "© Journal of Chemical Physics, 1999, vol. 110, núm. 24, p. 11806-11813" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Anions" , "dc.subject": "Cations" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Enllaços d'hidrogen" , "dc.subject": "Pertorbació (Matemàtica)" , "dc.subject": "Hydrogen bonding" , "dc.subject": "Molecular dynamics" , "dc.subject": "Perturbation (Mathematics)" , "dc.title": "Basis set superposition error-counterpoise corrected potential energy surfaces: application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.479166" }