Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule. Perturbation theory has been applied to evaluate...
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1994
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 05682caa a22006977a 4500 | ||
|---|---|---|---|
| 001 | PAPER-104 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250321090357.0 | ||
| 008 | 190411s1994 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0040251185 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Caputo, María Cristina | |
| 245 | 1 | 0 | |a Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| 260 | |c 1994 | ||
| 270 | 1 | 0 | |m Caputo, M.C. |
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| 504 | |a Buckingham, Stiles, Magnetic multipoles and the ‘pseudo-contact’ chemical shift (1972) Molecular Physics, 24, p. 99 | ||
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| 504 | |a Frenkel, (1926) Lehrbuch der Elektrodynamik, 1. , Springer, Berlin | ||
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| 504 | |a Kielich, Non-linear processes to result from multipole interactions between molecules and electromagnetic fields (1970) Proceedings of the Physical Society, 86, p. 709 | ||
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| 504 | |a Epstein, (1974) The Variation Method in Quantum Chemistry, , Academic Press, New York | ||
| 504 | |a Hehre, Radom, von R. Schleyer, Pople, (1986) Ab initio Molecular Orbital Theory, , Wiley, New York | ||
| 504 | |a Sadlej, Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties (1988) Collection of Czechoslovak Chemical Communications, 53, p. 1995 | ||
| 504 | |a Lazzeretti, Zanasi, Analytic dipole moment geometric derivatives from nuclear electric shielding in molecules (1986) The Journal of Chemical Physics, 84, p. 3916 | ||
| 504 | |a 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 | ||
| 504 | |a van Duijneveldt, (1971) IBM Res. Rep., RJ, p. 945 | ||
| 504 | |a Lazzeretti, Zanasi, (1986) Phys. Rev. A, 33, p. 3727 | ||
| 504 | |a Ferraro, Herr, Lazzeretti, Malagoli, Zanasi, (1992) Phys. Rev. A, 45, p. 6272 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule. Perturbation theory has been applied to evaluate the induced electronic moments and magnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have been defined to describe the contributions arising in non-uniform magnetic fields, and their origin dependence has been analyzed. Extended numerical tests on the water molecule in a static, non-uniform magnetic field have been carried out, using the random-phase approximation within the framework of accurate Hartree-Fock zero-order wavefunctions. © 1994. |l eng | |
| 536 | |a Detalles de la financiación: College of Natural Resources, University of California Berkeley | ||
| 536 | |a Detalles de la financiación: financial support to the present researchf rom the Argentinian CQNICET, the Italian CNR (Progetto Finalizzato Sistemi Informatici e Calcolo Parallelo) and the Italian Ministry of Public Educationa re gratefullya cknowledged. | ||
| 593 | |a Departamento de Física, F. C. E. y N., Universidad de Buenos Aires, (1428) Ciudad Universitaria, Pab. I, Buenos Aires, Argentina | ||
| 593 | |a Dipartimento di Chimica, Università degli Studi, via Campi 183, 41100 Modena, Italy | ||
| 700 | 1 | |a Ferraro, Marta Beatriz | |
| 700 | 1 | |a Lazzeretti, P. | |
| 700 | 1 | |a Malagoli, M. | |
| 700 | 1 | |a Zanasi, R. | |
| 773 | 0 | |d 1994 |g v. 305 |h pp. 89-99 |k n. C |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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