Mostrar el registro sencillo del ítem

dc.contributor.author
Caputo, Maria Cristina
dc.contributor.author
Ferraro, Marta Beatriz
dc.contributor.author
Lazzeretti, Paolo
dc.date.available
2018-08-09T15:15:00Z
dc.date.issued
2000-04
dc.identifier.citation
Caputo, Maria Cristina; Ferraro, Marta Beatriz; Lazzeretti, Paolo; Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC; American Institute of Physics; Journal of Chemical Physics; 112; 14; 4-2000; 6141-6151
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/54766
dc.description.abstract
A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the CTOCD-DZ magnetic shielding polarizability are origin independent, and the constraints for charge and current conservation are exactly satisfied. The effects of a static uniform electric field on the nuclear magnetic resonance (NMR) shielding of H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC molecules have been investigated within the CTOCD-DZ method, and compared with the conventional results evaluated via the same basis sets, and with theoretical results taken from the literature. © 2000 American Institute of Physics.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ctocd
dc.subject
Shielding
dc.subject
Polarizabilities
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-07-23T18:30:26Z
dc.journal.volume
112
dc.journal.number
14
dc.journal.pagination
6141-6151
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
dc.description.fil
Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
dc.description.fil
Fil: Lazzeretti, Paolo. Universita Degli Studi Di Modena E Reggio Emilia; . Universita Degli Studi Di Modena E Reggio Emilia; Italia
dc.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.481215
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/abs/10.1063/1.481215