Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
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 u...
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| Formato: | Capítulo de libro |
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1995
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 05466caa a22006737a 4500 | ||
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| 001 | PAPER-3716 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250321090004.0 | ||
| 008 | 190411s1995 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0038072337 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Ferraro, Marta Beatriz | |
| 245 | 1 | 0 | |a Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method |
| 260 | |c 1995 | ||
| 270 | 1 | 0 | |m Ferraro, M.B. |
| 504 | |a Geertsen, (1989) J.Chem. Phys., 90, p. 4892 | ||
| 504 | |a Geertsen, (1991) Chem. Phys. Lett., 179, p. 479 | ||
| 504 | |a Geertsen, (1992) Chem. Phys. Lett., 188, p. 326 | ||
| 504 | |a Keith, Bader, (1993) Chem. Phys. Lett., 210, p. 223 | ||
| 504 | |a Lazzeretti, Malagoli, Zanasi, (1994) Chem. Phys. Lett., 220, p. 299 | ||
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| 504 | |a Rowe, (1968) Rev. Mod. Phys., 40, p. 153 | ||
| 504 | |a Geertsen, Oddershede, (1984) Chem. Phys., 90, p. 301 | ||
| 504 | |a Lazzeretti, (1987) Adv. Chem. Phys., 75, p. 507 | ||
| 504 | |a Van Vleck, (1932) The Theory of the Electric and Magnetic Susceptibilities, , Oxford University Press | ||
| 504 | |a Pople, Schneider, Bernstein, (1970) High Resolution Nuclear Magnetic Resonance Spectroscopy, , McGraw-Hill, New York | ||
| 504 | |a Epstein, (1974) The Variation Method in Quantum Chemistry, , Academic Press, New York | ||
| 504 | |a Ferraro, Herr, Lazzeretti, Malagoli, Zanasi, (1992) Phys. Rev. A, 45, p. 6272 | ||
| 504 | |a Ferraro, Herr, Lazzeretti, Malagoli, Zanasi, (1993) J. Chem. Phys., 98, p. 4030 | ||
| 504 | |a Caputo, Ferraro, Lazzeretti, Malagoli, Zanasi, (1994) J. Mol Struct. (Theochem), 305, p. 89 | ||
| 504 | |a Caputo, Ferraro, Lazzeretti, Malagoli, Zanasi, (1994) Phys. Rev. A, 49, p. 3445 | ||
| 504 | |a Landau, Lifshitz, (1970) Théorie de Champs, , 3rd edn., Mir, Moscow | ||
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| 504 | |a Lazzeretti, Zanasi, Analytic dipole moment geometric derivatives from nuclear electric shielding in molecules (1986) The Journal of Chemical Physics, 84, p. 3916 | ||
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a 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. |l eng | |
| 536 | |a Detalles de la financiación: Generous allocation of computer resources provided by SEYCAD, Armada Argentina, and financial support to the presentw ork from the Universityo f BuenosA ires are gratefullya cknowl-edged. | ||
| 593 | |a Departamento de Física, F. C. E. y N., Universidad de Buenos Aires, (1428) Ciudad Universitaria, Pab. I, Buenos Aires, Argentina | ||
| 700 | 1 | |a Caputo, María Cristina | |
| 773 | 0 | |d 1995 |g v. 335 |h pp. 69-76 |k n. 1-3 |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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