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Hydrogen bond: Second order effects on potentials calculated by CNDO/2 method

Authordc.contributor.authorTapia, O. 
Authordc.contributor.authorNogales, A. 
Authordc.contributor.authorCampano, P. 
Cita de ítemdc.identifier.citationChemical Physics Letters, Volumen 24, Issue 3, 2018, Pages 401-406
Abstractdc.description.abstractSecond order perturbation theory (SOP) has been used to introduce electronic correlation effects on CNDP/2 calculated quantities like stabilization energy, proton potential curves, intermolecular dependence on distance and orientation. The HCHO...H2O' model has been studied. The SOP energy as a function of the RO...O' distance introduces changes in the potential minima which amount to 14% of the CNDO/2 value and in the asymmetry of the potential energy curve. For the proton curve, an extra stabilization energy of 4 kcal/mole at the minimum is found as well as changes in the shape of the potential curve. Effects on orientation dependence are also reported. © 1974.
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourceChemical Physics Letters
Keywordsdc.subjectPhysics and Astronomy (all)
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleHydrogen bond: Second order effects on potentials calculated by CNDO/2 method
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile