Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions

dc.creatorAmore, Paolo
dc.creatorFernández, Francisco Marcelo
dc.date2012-12-29
dc.date2020-09-16T12:38:51Z
dc.date.accessioned2023-07-14T21:57:13Z
dc.date.available2023-07-14T21:57:13Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/104733
dc.identifierhttp://hdl.handle.net/11336/4789
dc.identifierissn:0259-9791
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7445038
dc.descriptionWe analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.formatapplication/pdf
dc.format1023-1035
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectFísica
dc.subjectNnonadiabatic calculation
dc.subjectSself-consistent field
dc.subjectPparticle correlation
dc.titleParticle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
dc.typeArticulo
dc.typePreprint


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