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


Autoria(s): Salvador Sedano, Pedro; Simon i Rabasseda, Sílvia; Duran i Portas, Miquel; Dannenberg, J. J.
Data(s)

2000

Resumo

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

Formato

application/pdf

Identificador

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

0021-9606 (versió paper)

1089-7690 (versió electrònica)

http://hdl.handle.net/10256/3294

http://dx.doi.org/10.1063/1.1290010

Idioma(s)

eng

Publicador

American Institute of Physics

Relação

Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1290010

© Journal of Chemical Physics, 2000, vol. 113, núm. 14, p. 5666-5674

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Palavras-Chave #Carboni #Energia de superfície #Enllaços químics #Estructura cristal·lina #Entalpia #Funcional de densitat, Teoria del #Hidrogen #Oxigen #Carbon #Chemical bonds #Density functionals #Enthalpy #Hydrogen #Layer structure (Solids) #Oxygen #Surface energy
Tipo

info:eu-repo/semantics/article