Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation

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dc.contributor.authorPolitzer, Peter
dc.contributor.authorGutierrez-Oliva, Soledad
dc.contributor.authorClark, Timothy
dc.contributor.authorMurray, Jane S.
dc.date.accessioned2025-01-20T16:11:31Z
dc.date.available2025-01-20T16:11:31Z
dc.date.issued2024
dc.description.abstractContextWe demonstrate that the minimum of the reaction force curve of a diatomic or polyatomic molecule undergoing bond dissociation is significant in several respects. As has been pointed out in the past, it is the point at which the force opposing dissociation is strongest. It marks the boundary between the primarily structural stage of a bond dissociation (stretching) and the transition region between the stretched bond and independent atoms. We now show that the reaction force minimum is also where the kinetic and potential energy curves tend to change direction abruptly. At this point, the total energy E(R) has increased by about 27% of the dissociation energy, for both diatomic and polyatomic molecules.MethodsDissociation curves are analyzed at the UHF/daug-cc-pV5Z level of theory using Gaussian 16.
dc.fuente.origenWOS
dc.identifier.doi10.1007/s00894-024-06101-0
dc.identifier.eissn0948-5023
dc.identifier.issn1610-2940
dc.identifier.urihttps://doi.org/10.1007/s00894-024-06101-0
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/90276
dc.identifier.wosidWOS:001285306800002
dc.issue.numero9
dc.language.isoen
dc.revistaJournal of molecular modeling
dc.rightsacceso restringido
dc.subjectTotal energy
dc.subjectReaction force
dc.subjectReaction force constant
dc.subjectBond dissociation
dc.subjectVirial theorem
dc.subjectKinetic energy
dc.subjectPotential energy
dc.titleCorrespondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation
dc.typeartículo
dc.volumen30
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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