Calculation of the fourth-rank molecular hypermagnetizability of some small molecules
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...
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2004
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v120_n20_p9556_Pagola http://hdl.handle.net/20.500.12110/paper_00219606_v120_n20_p9556_Pagola |
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paper:paper_00219606_v120_n20_p9556_Pagola2023-06-08T14:44:07Z Calculation of the fourth-rank molecular hypermagnetizability of some small molecules Pagola, Gabriel Ignacio Caputo, María Cristina Ferraro, Marta Beatriz 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 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. Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2004 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v120_n20_p9556_Pagola http://hdl.handle.net/20.500.12110/paper_00219606_v120_n20_p9556_Pagola |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Pagola, Gabriel Ignacio Caputo, María Cristina Ferraro, Marta Beatriz Calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| topic_facet |
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 |
| description |
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. |
| author |
Pagola, Gabriel Ignacio Caputo, María Cristina Ferraro, Marta Beatriz |
| author_facet |
Pagola, Gabriel Ignacio Caputo, María Cristina Ferraro, Marta Beatriz |
| author_sort |
Pagola, Gabriel Ignacio |
| title |
Calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| title_short |
Calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| title_full |
Calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| title_fullStr |
Calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| title_full_unstemmed |
Calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| title_sort |
calculation of the fourth-rank molecular hypermagnetizability of some small molecules |
| publishDate |
2004 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v120_n20_p9556_Pagola http://hdl.handle.net/20.500.12110/paper_00219606_v120_n20_p9556_Pagola |
| work_keys_str_mv |
AT pagolagabrielignacio calculationofthefourthrankmolecularhypermagnetizabilityofsomesmallmolecules AT caputomariacristina calculationofthefourthrankmolecularhypermagnetizabilityofsomesmallmolecules AT ferraromartabeatriz calculationofthefourthrankmolecularhypermagnetizabilityofsomesmallmolecules |
| _version_ |
1768541690300203008 |