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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| Formato: | Artículo publishedVersion |
| Lenguaje: | Inglés |
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2004
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v120_n20_p9556_Pagola |
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paperaa:paper_00219606_v120_n20_p9556_Pagola2023-06-12T16:43:10Z Calculation of the fourth-rank molecular hypermagnetizability of some small molecules J Chem Phys 2004;120(20):9556-9560 Pagola, G.I. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. 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 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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) |
| language |
Inglés |
| orig_language_str_mv |
eng |
| 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, G.I. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. 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. |
| format |
Artículo Artículo publishedVersion |
| author |
Pagola, G.I. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. |
| author_facet |
Pagola, G.I. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. |
| author_sort |
Pagola, G.I. |
| 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 |
http://hdl.handle.net/20.500.12110/paper_00219606_v120_n20_p9556_Pagola |
| work_keys_str_mv |
AT pagolagi calculationofthefourthrankmolecularhypermagnetizabilityofsomesmallmolecules AT caputomc calculationofthefourthrankmolecularhypermagnetizabilityofsomesmallmolecules AT ferraromb calculationofthefourthrankmolecularhypermagnetizabilityofsomesmallmolecules AT lazzerettip calculationofthefourthrankmolecularhypermagnetizabilityofsomesmallmolecules |
| _version_ |
1769810271201656832 |