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

Autores
<div class="autor_fcen" id="6361">Pagola, G.I.</div>; <div class="autor_fcen" id="1469">Caputo, M.C.</div>; <div class="autor_fcen" id="3115">Ferraro, M.B.</div>; Lazzeretti, P.
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
Versión publicada
Descripción
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.
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
Nivel de accesibilidad
Acceso abierto
Licencia
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
snrd:HASH017f58de84a362d6a4351070