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Abstract:

A computational scheme was developed for a fourth-rank hyprmagnetizability tensor denoted by Xαβγδ. It was shown that this instrinsic property of diamagnetic atoms and molecules was useful to rationalize their nonlinear response to intense magnetic field. The terms connected with the fourth power of the perturbing field which represent the fourth-rank hypermagnetizability of the H2, HF, H2O, NH3, and CH4 molecules were evaluated at the coupled Hartree-Fock level of accuracy. The Gaugeless basis sets of increasing size and flexibility that adopted two different coordinate systems to estimate the degree of convergence of theoretical tensor components was employed.

Registro:

Documento: Artículo
Título:Calculation of the fourth-rank molecular hypermagnetizability of some small molecules
Autor:Pagola, G.I.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.
Filiación:Departamento de Física, Fac. de Ciencias Exactas Y Naturales, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina
Dipartimento di Chimica, Univ. Studi Modena/Reggio Emilla, Via Campi 183, 41100 Modena, Italy
Palabras clave:Computational methods; Diamagnetism; Magnetic anisotropy; Magnetic field effects; Magnetic shielding; Magnetic susceptibility; Molecular dynamics; Natural frequencies; Nuclear magnetic resonance; Perturbation techniques; Quantum theory; Tensors; Electronic wave functions; Hypermagnetizability; Nonlinear response; Nuclear magnetic shielding; Molecules
Año:2004
Volumen:120
Número:20
Página de inicio:9556
Página de fin:9560
DOI: http://dx.doi.org/10.1063/1.1695551
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v120_n20_p9556_Pagola.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v120_n20_p9556_Pagola

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Citas:

---------- APA ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B. & Lazzeretti, P. (2004) . Calculation of the fourth-rank molecular hypermagnetizability of some small molecules. Journal of Chemical Physics, 120(20), 9556-9560.
http://dx.doi.org/10.1063/1.1695551
---------- CHICAGO ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Calculation of the fourth-rank molecular hypermagnetizability of some small molecules" . Journal of Chemical Physics 120, no. 20 (2004) : 9556-9560.
http://dx.doi.org/10.1063/1.1695551
---------- MLA ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Calculation of the fourth-rank molecular hypermagnetizability of some small molecules" . Journal of Chemical Physics, vol. 120, no. 20, 2004, pp. 9556-9560.
http://dx.doi.org/10.1063/1.1695551
---------- VANCOUVER ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. Calculation of the fourth-rank molecular hypermagnetizability of some small molecules. J Chem Phys. 2004;120(20):9556-9560.
http://dx.doi.org/10.1063/1.1695551