C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

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dc.contributor.author Salvador Sedano, Pedro
dc.contributor.author Simon i Rabasseda, Sílvia
dc.contributor.author Duran i Portas, Miquel
dc.contributor.author Dannenberg, J. J.
dc.date.issued 2000
dc.identifier.citation Salvador, P., Simon, S., Duran, M. i Dannenberg, J.J. (2000). C–H⋯O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?. Journal of Chemical Physics, 113 (14), 5666-5674. Recuperat 23 març 2011, a http://link.aip.org/link/doi/10.1063/1.1290010
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3294
dc.description.abstract Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Møller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the unconnected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary
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/10.1063/1.1290010
dc.relation.ispartof © Journal of Chemical Physics, 2000, vol. 113, núm. 14, p. 5666-5674
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Carboni
dc.subject Energia de superfície
dc.subject Enllaços químics
dc.subject Estructura cristal·lina
dc.subject Entalpia
dc.subject Funcional de densitat, Teoria del
dc.subject Hidrogen
dc.subject Oxigen
dc.subject Carbon
dc.subject Chemical bonds
dc.subject Density functionals
dc.subject Enthalpy
dc.subject Hydrogen
dc.subject Layer structure (Solids)
dc.subject Oxygen
dc.subject Surface energy
dc.title C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.1290010


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