Results and perspectives of the MO-VB method. Application examples on the He2 and the LiH–He complexes. (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Results and perspectives of the MO-VB method. Application examples on the He2 and the LiH–He complexes. (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1039/b921566b (literal)

Alternative label

• Cargnoni F.; Raimondi, M. (2010)
  Results and perspectives of the MO-VB method. Application examples on the He2 and the LiH–He complexes.
  in PCCP. Physical chemistry chemical physics (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Cargnoni F.; Raimondi, M. (literal)

Pagina inizio

• 4224 (literal)

Pagina fine

• 4232 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://pubs.rsc.org/en/journals/journalissues/cp (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 12 (literal)

Rivista

• PCCP. Physical chemistry chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 9 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 16 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• CNR-ISTM, Via Golgi 19, 20133 Milano, Italy. Dipartimento di Chimica Fisica ed Elettrochimica, Universita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy. (literal)

Titolo

• Results and perspectives of the MO-VB method. Application examples on the He2 and the LiH–He complexes. (literal)

Abstract

• We present a short overview and two benchmark applications of the Molecular Orbital-Valence Bond (MO-VB) method, a quantum mechanical scheme developed within the framework of modern Valence Bond theory. The MO-VB has been especially designed to deal with weak intermolecular interactions, and in recent years it has been successfully applied to compute the potential energy surface of several complexes, namely He2, He-H2O, He-CH4 and Ne-CH4. In this investigation we test extensively the performance of the MO-VB on two limit systems, the He dimer and the LiH-He complex, which span three extremes in the field of van der Waals interactions: a purely dispersive system (He...He) and, thanks to the highly polar Li-H bond, a noble gas approaching a cation (He...Li+), and an anion (He...H-). Very accurate computations are available in the literature for He2 and LiH-He, performed either with conventional Molecular Orbital or Monte Carlo approaches, and hence these systems are the ideal candidates to establish the capabilities of the MO-VB. Based on the results of our study, we conclude that in He2 and LiH-He the MO-VB overestimates the correlation energy contribution to the interaction energy of about 5%, and hence it is a valid option for computing accurate lower bounds to the potential energy surface of these complexes. (literal)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• FAUSTO CARGNONI (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• FAUSTO CARGNONI (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• PCCP. Physical chemistry chemical physics (Rivista)