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dc.contributor.author
Santa Cruz, Teresita
dc.contributor.author
Aucar, Gustavo Adolfo
dc.date.available
2021-05-28T13:40:48Z
dc.date.issued
2020-12
dc.identifier.citation
Santa Cruz, Teresita; Aucar, Gustavo Adolfo; On the invariance of polarization propagators at SOPPA level of approach under unitary transformations of MOs; Elsevier Science; Chemical Physics Letters; 761; 12-2020; 1-6
dc.identifier.issn
0009-2614
dc.identifier.uri
http://hdl.handle.net/11336/132734
dc.description.abstract
Polarization propagators can be identified with linear responses of a system to external/internal perturbing fields, being that responses experimentally measurable. Then, approximated and reliable calculations with propagators requires to fulfill some well defined constraints like the invariance under unitary transformations, UT. Polarization propagators are not invariant under UT of molecular orbitals at second-order, known as SOPPA. We found the origin of such non invariance and propose a modification to partially cure this deficiency. Calculations with the original SOPPA model and the new one of NMR shieldings in small saturated and unsaturated systems show that differences appears for the unsaturated ones.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
NMR
dc.subject
POLARIZATION PROPAGATORS
dc.subject
UNITARY TRANSFORMATION
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
On the invariance of polarization propagators at SOPPA level of approach under unitary transformations of MOs
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-04-28T20:04:43Z
dc.journal.volume
761
dc.journal.pagination
1-6
dc.journal.pais
Países Bajos
dc.description.fil
Fil: Santa Cruz, Teresita. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
dc.description.fil
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
dc.journal.title
Chemical Physics Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2020.138027
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261420309428
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