Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study

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dc.contributor.authorChattaraj, PK
dc.contributor.authorFuentealba, P
dc.contributor.authorJaque, P
dc.contributor.authorToro Labbe, A
dc.date.accessioned2024-01-10T12:10:45Z
dc.date.available2024-01-10T12:10:45Z
dc.date.issued1999
dc.description.abstractMolecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio SCF methods at the Hartree-Fock level using:a-standard Pople 6-311G** basis set. Polarizability values are calculated using both Pople's and Sadlej's basis sets, Any nontotally symmetric distortion in bond length or bond angle along the vibrational symmetry coordinates of a molecule around its equilibrium geometry decreases the equilibrium hardness value and increases the:equilibrium polarizability value, During rotational isomerization the minimum energy conformation corresponds to the maximum hardness and minimum polarizability values and the maximum energy conformation corresponds to the minimum hardness and maximum polarizability values, Density functional calculations confirm these observed trends, In general we have found that the conditions of maximum hardness and minimum polarizability complement the minimum energy criterion for molecular stability.
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent6 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp9918656
dc.identifier.issn1089-5639
dc.identifier.urihttps://doi.org/10.1021/jp9918656
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76603
dc.identifier.wosidWOS:000083978700020
dc.information.autorucQuímica;Toro-Labbé A;S/I;99827
dc.issue.numero46
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final9312
dc.pagina.inicio9307
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY A
dc.rightsacceso restringido
dc.subjectELECTRONIC-STRUCTURE PRINCIPLES
dc.subjectMAXIMUM HARDNESS
dc.subjectHSAB PRINCIPLE
dc.subjectSOFT ACIDS
dc.subjectPROFILES
dc.subjectELECTRONEGATIVITY
dc.subjectENERGY
dc.subjectBASES
dc.subjectSIZE
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleValidity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study
dc.typeartículo
dc.volumen103
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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