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dc.contributor.author
Gómez, Carlos Anselmo
dc.contributor.author
Provasi, Patricio Federico
dc.contributor.author
Aucar, Gustavo Adolfo
dc.date.available
2017-08-14T17:33:49Z
dc.date.issued
2003-01
dc.identifier.citation
Gómez, Carlos Anselmo; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions; Elsevier Science; Journal of Molecular Structure Theochem; 620; 2-3; 1-2003; 149-156
dc.identifier.issn
0166-1280
dc.identifier.uri
http://hdl.handle.net/11336/22292
dc.description.abstract
Some non-singlet quasi-instabilities (QIs) cases that arise in the calculation of NMR-Jparameters are analyzed within response theory. The relationship between ‘very close to zero’ eigenvalues of the principal propagator and the rate of convergency for specific coupling pathways is shown by a power series implemented to calculate the principal propagator matrix. A natural criterion for the analysis of the stability problem emerges from that series. This is more general and accurate compared with previous proposals. Its relationship with π-type molecular orbitals is given. We present an alternative scheme to minimize the effects of non-singlet QIs in such a way that the NMR-J parameters become close to the best theoretical calculations for H2CX (X=CH2, NH and O).
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Quasi Instability
dc.subject
Propagator Matrix
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Random Phase Level of Approach
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Nmr-J Parameter
dc.subject.classification
Otras Ciencias Físicas
dc.subject.classification
Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-08-04T15:40:53Z
dc.journal.volume
620
dc.journal.number
2-3
dc.journal.pagination
149-156
dc.journal.pais
Países Bajos
dc.journal.ciudad
Ámsterdam
dc.description.fil
Fil: Gómez, Carlos Anselmo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
dc.journal.title
Journal of Molecular Structure Theochem
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0166128002005924
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/S0166-1280(02)00592-4
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