Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Caputo, Maria Cristina | - |
| dc.creator | Ferraro, Marta Beatriz | - |
| dc.creator | Lazzeretti, Paolo | - |
| dc.date | 2018-08-09T15:15:00Z | - |
| dc.date | 2018-08-09T15:15:00Z | - |
| dc.date | 2000-04 | - |
| dc.date | 2018-07-23T18:30:26Z | - |
| dc.date.accessioned | 2019-04-29T15:39:47Z | - |
| dc.date.available | 2019-04-29T15:39:47Z | - |
| dc.date.issued | 2000-04 | - |
| dc.identifier | 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 | 0021-9606 | - |
| dc.identifier | http://hdl.handle.net/11336/54766 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/298891 | - |
| dc.description | 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.description | Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina | - |
| dc.description | Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina | - |
| dc.description | Fil: Lazzeretti, Paolo. Universita Degli Studi Di Modena E Reggio Emilia; . Universita Degli Studi Di Modena E Reggio Emilia; Italia | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | American Institute of Physics | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.481215 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/abs/10.1063/1.481215 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.source.uri | http://hdl.handle.net/11336/28106 | - |
| dc.subject | CTOCD | - |
| dc.subject | SHIELDING | - |
| dc.subject | POLARIZABILITIES | - |
| dc.subject | Astronomía | - |
| dc.subject | Ciencias Físicas | - |
| dc.subject | 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:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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