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.
Tipo de recurso
artículo
Estado
Versión publicada
Año de publicación
2004
País
Argentina
Institución
Repositorio
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.
Idioma
inglés
OAI Identifier
3573542d-782b-44a2-b2fd-eb61bd043713/snrd:HASH017f58de84a362d6a4351070
Enlace del recurso
http://digital.bl.fcen.uba.ar/Download/paper/paper_00219606_v120_n20_p9556_Pagola.pdf
Nivel de acceso
Acceso abierto
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