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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | Facultad de Ciencias Exactas y Naturales de la UBA | - |
| dc.contributor | <div class="autor_fcen" id="5660">Melo, J.I.</div> | - |
| dc.contributor | De Azúa, M.C.R. | - |
| dc.contributor | <div class="autor_fcen" id="6566">Peralta, J.E.</div> | - |
| dc.contributor | <div class="autor_fcen" id="8005">Scuseria, G.E.</div> | - |
| dc.creator | <div class="autor_fcen" id="5660">Melo, J.I.</div> | - |
| dc.creator | De Azúa, M.C.R. | - |
| dc.creator | <div class="autor_fcen" id="6566">Peralta, J.E.</div> | - |
| dc.creator | <div class="autor_fcen" id="8005">Scuseria, G.E.</div> | - |
| dc.date.accessioned | 2018-05-04T22:03:46Z | - |
| dc.date.accessioned | 2018-05-28T15:47:50Z | - |
| dc.date.available | 2018-05-04T22:03:46Z | - |
| dc.date.available | 2018-05-28T15:47:50Z | - |
| dc.date.issued | 2005 | - |
| dc.identifier.uri | http://10.0.0.11:8080/jspui/handle/bnmm/68366 | - |
| dc.description | We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination with a generalized Kohn-Sham code that includes the spin-orbit interaction self-consistently and works with Hartree-Fock and both pure and hybrid density functionals. We present numerical results for one-bond spin-spin couplings in the series of tetrahydrides C H4, Si H4, Ge H4, and Sn H4. Our two-component Hartree-Fock results are in good agreement with four-component Dirac-Hartree-Fock calculations, although a density-functional treatment better reproduces the available experimental data. © 2005 American Institute of Physics. | - |
| dc.description | Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. | - |
| dc.description | Fil:Peralta, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. | - |
| dc.description | Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| dc.rights | http://creativecommons.org/licenses/by/2.5/ar | - |
| dc.source | J Chem Phys 2005;123(20) | - |
| dc.source.uri | http://digital.bl.fcen.uba.ar/Download/paper/paper_00219606_v123_n20_p_Melo.pdf | - |
| dc.subject | Density functional theory | - |
| dc.subject | Douglas-Kroll-Hess approximation | - |
| dc.subject | Heavy elements | - |
| dc.subject | Quasirelativistic approach | - |
| dc.subject | Approximation theory | - |
| dc.subject | Hamiltonians | - |
| dc.subject | Perturbation techniques | - |
| dc.subject | Probability density function | - |
| dc.subject | Nuclear magnetic resonance | - |
| dc.title | Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:ar-repo/semantics/artículo | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| Aparece en las colecciones: | FCEN - Facultad de Ciencias Exactas y Naturales. UBA | |
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