Abstract:
Geertsen (J. Geertsen, J. Chem. Phys., 90 (1989) 4892; Chem. Phys. Lett., 179 (1991) 479; 188 (1992) 326) proposed a polarization propagator based theory for calculation of the diamagnetic contribution to the magnetic susceptibility. The translational gauge invariance of the magnetic properties is used here to obtain these diamagnetic contributions in terms of the force and the position operators in addition to that of the velocity operator proposed by Geertsen. Accurate calculations of the magnetic susceptibility on HF, H2O, CH4 and NH3 compounds performed for these additional formalisms, found by very general quantum-mechanical relations, demonstrate that when the force or the position operators are used instead of the velocity one, the required invariance of the magnetic susceptibility depends on the fulfillment of very general gauge-invariant sum rules. © 1995.
Registro:
Documento: |
Artículo
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Título: | Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method |
Autor: | Ferraro, M.B.; Caputo, M.C. |
Filiación: | Departamento de Física, F. C. E. y N., Universidad de Buenos Aires, (1428) Ciudad Universitaria, Pab. I, Buenos Aires, Argentina
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Año: | 1995
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Volumen: | 335
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Número: | 1-3
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Página de inicio: | 69
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Página de fin: | 76
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DOI: |
http://dx.doi.org/10.1016/0166-1280(94)03985-T |
Título revista: | Journal of Molecular Structure: THEOCHEM
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Título revista abreviado: | J. Mol. Struct. THEOCHEM
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ISSN: | 01661280
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CODEN: | THEOD
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v335_n1-3_p69_Ferraro |
Referencias:
- Geertsen, (1989) J.Chem. Phys., 90, p. 4892
- Geertsen, (1991) Chem. Phys. Lett., 179, p. 479
- Geertsen, (1992) Chem. Phys. Lett., 188, p. 326
- Keith, Bader, (1993) Chem. Phys. Lett., 210, p. 223
- Lazzeretti, Malagoli, Zanasi, (1994) Chem. Phys. Lett., 220, p. 299
- Goepert-Mayer, Über Elementarakte mit zwei Quantensprüngen (1931) Annalen der Physik, 9, p. 273
- Richards, (1948) Phys. Rev., 73, p. 254
- Fintak, THE MULTIPOLE EXPANSION IN QUANTUM THEORY (1963) Canadian Journal of Physics, 41, p. 12
- Lazzeretti, Zanasi, (1985) Phys. Rev. A, 32, p. 2607
- Rowe, (1968) Rev. Mod. Phys., 40, p. 153
- Geertsen, Oddershede, (1984) Chem. Phys., 90, p. 301
- Lazzeretti, (1987) Adv. Chem. Phys., 75, p. 507
- Van Vleck, (1932) The Theory of the Electric and Magnetic Susceptibilities, , Oxford University Press
- Pople, Schneider, Bernstein, (1970) High Resolution Nuclear Magnetic Resonance Spectroscopy, , McGraw-Hill, New York
- Epstein, (1974) The Variation Method in Quantum Chemistry, , Academic Press, New York
- Ferraro, Herr, Lazzeretti, Malagoli, Zanasi, (1992) Phys. Rev. A, 45, p. 6272
- Ferraro, Herr, Lazzeretti, Malagoli, Zanasi, (1993) J. Chem. Phys., 98, p. 4030
- Caputo, Ferraro, Lazzeretti, Malagoli, Zanasi, (1994) J. Mol Struct. (Theochem), 305, p. 89
- Caputo, Ferraro, Lazzeretti, Malagoli, Zanasi, (1994) Phys. Rev. A, 49, p. 3445
- Landau, Lifshitz, (1970) Théorie de Champs, , 3rd edn., Mir, Moscow
- Landau, Lifshitz, (1966) Mécanique Quantique, , Mir, Moscow
- Lazzeretti, Zanasi, Analytic dipole moment geometric derivatives from nuclear electric shielding in molecules (1986) The Journal of Chemical Physics, 84, p. 3916
- Lazzeretti, Zanasi, Analytic dipole moment geometric derivatives from nuclear electric shielding in molecules. II. Application to two-heavy atom molecules (1986) The Journal of Chemical Physics, 85, p. 5932
- Lazzeretti, Zanasi, (1986) Phys. Rev. A, 33, p. 3727
- Appelman, Dailey, (1974) Adv. Magn. Reson., 7, p. 23
- Lazzeretti, Zanasi, Cadioli, (1977) J. Chem. Phys., 67, p. 382
- Oldenziel, Trappenier, (1976) Physica (Utrecht) A, 82, p. 565
- Oldenziel, Trappenier, (1976) Physica (Utrecht) A, 82, p. 581
- Kukolich, (1974) Chem. Phys. Lett., 5, p. 401
- Kukolich, Casleton, (1973) Chem. Phys. Lett., 18, p. 408
Citas:
---------- APA ----------
Ferraro, M.B. & Caputo, M.C.
(1995)
. Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method. Journal of Molecular Structure: THEOCHEM, 335(1-3), 69-76.
http://dx.doi.org/10.1016/0166-1280(94)03985-T---------- CHICAGO ----------
Ferraro, M.B., Caputo, M.C.
"Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method"
. Journal of Molecular Structure: THEOCHEM 335, no. 1-3
(1995) : 69-76.
http://dx.doi.org/10.1016/0166-1280(94)03985-T---------- MLA ----------
Ferraro, M.B., Caputo, M.C.
"Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method"
. Journal of Molecular Structure: THEOCHEM, vol. 335, no. 1-3, 1995, pp. 69-76.
http://dx.doi.org/10.1016/0166-1280(94)03985-T---------- VANCOUVER ----------
Ferraro, M.B., Caputo, M.C. Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method. J. Mol. Struct. THEOCHEM. 1995;335(1-3):69-76.
http://dx.doi.org/10.1016/0166-1280(94)03985-T