http://www.cnr.it/ontology/cnr/individuo/prodotto/ID47585
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
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Ponti A., Mella M. (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- 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)
- Prodotto di
- Autore CNR
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