Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton Transfer Reactions (Articolo in rivista)

Type
Label
  • Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton Transfer Reactions (Articolo in rivista) (literal)
Anno
  • 2003-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp034682z (literal)
Alternative label
  • Ponti A., Mella M. (2003)
    Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton Transfer Reactions
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ponti A., Mella M. (literal)
Pagina inizio
  • 7589 (literal)
Pagina fine
  • 7596 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 107 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche, Via Golgi 19, 20133 Milano, Italy, and Dipartimento di Chimica Fisica ed Elettrochimica, UniVersita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy (literal)
Titolo
  • Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton Transfer Reactions (literal)
Abstract
  • We present a thorough study of the effect of basis set choice and of the three-fragment counterpoise correction for the basis set superposition error on the shape of proton-exchange energy surfaces. This has been investigated by employing the correlated MP2 method and basis sets from cc-pVDZ to aug-cc-pVTZ quality. To understand the effect of the correction and the overall accuracy of the different atomic basis sets, and to discover the best-compromise basis set for large surface scans, we computed the shape difference function between corrected and uncorrected results for the HF2-, H3O2-, H5O2+, N2H5-, and N2H7+ systems. Our results show this function to strongly depend on the system, although larger corrections are consistently observed when the more basic fragments (NH2- and OH-) are involved. Suggestions on which basis set could be used for potential energy surface scans are also given. (literal)
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