Calculation of the fourth-rank molecular hypermagnetizability of some small molecules

• Autores: Pagola, G.I.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.
• Año de publicación: 2004
• Idioma: inglés
• Tipo de recurso: artículo
• Fuente: J Chem Phys 2004;120(20):9556-9560
• Materia: 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
• Institución: Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales

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.