Artículo
Abstract:
A theoretical study has been made of the dependence of the 1J(HD) coupling in HD on the interatomic distance R in the presence of a static uniform magnetic field B0. The behaviour of all coupling terms arising from Ramsey's magnetic electron-nucleus interactions, Fermi-contact (FC), spin-dipolar (SD) and paramagnetic (PSO) and diamagnetic (DSO) spin-orbital interactions is analysed qualitatively for large R. It is concluded that the PSO, DSO and SD terms become negligibly small as R increases. Detailed calculations were carried out for the FC term following two different approaches: detailed full CI calculations within a non-perturbative approach; and explicit diagonalization of the Hamiltonian operator restricted to the subspace spanned by the 1Σg+ and the 3Σu+ states. Within the approximations considered, the FC term of 1J(HD) is found to be independent of B0 and to increase by several orders of magnitude, in agreement with previous results by Bacskay, G. B., 1995, Chem. Phys. Lett., 242, 507, until a critical distance R(B0) is reached, beyond which it almost vanishes. The quenching of the coupling at R(B0) is due to the splitting of the 3Σu+ state in the presence of the field B0. The stronger the field the shorter is R(B0).
Registro:
| Documento: | Artículo |
| Título: | NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field |
| Autor: | Vizioli, C.V.; Ruiz De Azúa, M.C. |
| Filiación: | Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Cdad. Universitaria, Pab. 1, (1428) Buenos Aires, Argentina |
| Palabras clave: | Approximation theory; Chemical bonds; Electrons; Ground state; Hamiltonians; Magnetic fields; Mathematical operators; Nuclear magnetic resonance; Perturbation techniques; Diamagnetic spin orbital interactions; Fermi contact; Paramagnetic spin orbital interactions; Ramsey magnetic electron-nucleus interaction; Spin dipolar; Hydrogen |
| Año: | 2000 |
| Volumen: | 98 |
| Número: | 13 |
| Página de inicio: | 891 |
| Página de fin: | 897 |
| DOI: | http://dx.doi.org/10.1080/00268970050025501 |
| Título revista: | Molecular Physics |
| Título revista abreviado: | Mol. Phys. |
| ISSN: | 00268976 |
| CODEN: | MOPHA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v98_n13_p891_Vizioli |
Referencias:
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Citas:
---------- APA ----------
Vizioli, C.V. & Ruiz De Azúa, M.C. (2000) . NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field. Molecular Physics, 98(13), 891-897.http://dx.doi.org/10.1080/00268970050025501
---------- CHICAGO ----------
Vizioli, C.V., Ruiz De Azúa, M.C. "NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field" . Molecular Physics 98, no. 13 (2000) : 891-897.http://dx.doi.org/10.1080/00268970050025501
---------- MLA ----------
Vizioli, C.V., Ruiz De Azúa, M.C. "NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field" . Molecular Physics, vol. 98, no. 13, 2000, pp. 891-897.http://dx.doi.org/10.1080/00268970050025501
---------- VANCOUVER ----------
Vizioli, C.V., Ruiz De Azúa, M.C. NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field. Mol. Phys. 2000;98(13):891-897.http://dx.doi.org/10.1080/00268970050025501
