Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions

We 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 molecula...

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Detalles Bibliográficos
Autores principales: Amore, Paolo, Fernández, Francisco Marcelo
Formato: Articulo Preprint
Lenguaje:Inglés
Publicado: 2012
Materias:
Física
Nnonadiabatic calculation
Sself-consistent field
Pparticle correlation
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/104733
http://hdl.handle.net/11336/4789
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-104733
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Nnonadiabatic calculation
Sself-consistent field
Pparticle correlation
spellingShingle Física
Nnonadiabatic calculation
Sself-consistent field
Pparticle correlation
Amore, Paolo
Fernández, Francisco Marcelo
Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
topic_facet Física
Nnonadiabatic calculation
Sself-consistent field
Pparticle correlation
description We 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.
format Articulo
Preprint
author Amore, Paolo
Fernández, Francisco Marcelo
author_facet Amore, Paolo
Fernández, Francisco Marcelo
author_sort Amore, Paolo
title Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_short Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_full Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_fullStr Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_full_unstemmed Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_sort particle correlation from uncorrelated non born-oppenheimer scf wavefunctions
publishDate 2012
url http://sedici.unlp.edu.ar/handle/10915/104733
http://hdl.handle.net/11336/4789
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AT fernandezfranciscomarcelo particlecorrelationfromuncorrelatednonbornoppenheimerscfwavefunctions
bdutipo_str Repositorios
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