A computational scheme has been implemented to evaluate magnetic hypershielding at the nuclei of amolecule in the presence of an external spatially uniform, time-independent magnetic field, accounting forcubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have beenobtained for hydrogen and heavier atoms in H2, HF, H2O, NH3, and CH4 molecules at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Gaugeless basis sets of increasingsize and flexibility have been employed in a numerical test, to estimate the degree of convergence of theoreticaltensor components. A further test for convergence has been carried out by evaluating properties for twodifferent coordinate systems.

Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules / G. I., Pagola; M. C., Caputo; M. B., Ferraro; Lazzeretti, Paolo. - In: PHYSICAL REVIEW A. - ISSN 1050-2947. - STAMPA. - 74:(2006), pp. 022509-1-022509-7. [10.1103/PhysRevA.74.022509]

Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules

LAZZERETTI, Paolo
2006

Abstract

A computational scheme has been implemented to evaluate magnetic hypershielding at the nuclei of amolecule in the presence of an external spatially uniform, time-independent magnetic field, accounting forcubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have beenobtained for hydrogen and heavier atoms in H2, HF, H2O, NH3, and CH4 molecules at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Gaugeless basis sets of increasingsize and flexibility have been employed in a numerical test, to estimate the degree of convergence of theoreticaltensor components. A further test for convergence has been carried out by evaluating properties for twodifferent coordinate systems.
74
022509-1
022509-7
Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules / G. I., Pagola; M. C., Caputo; M. B., Ferraro; Lazzeretti, Paolo. - In: PHYSICAL REVIEW A. - ISSN 1050-2947. - STAMPA. - 74:(2006), pp. 022509-1-022509-7. [10.1103/PhysRevA.74.022509]
G. I., Pagola; M. C., Caputo; M. B., Ferraro; Lazzeretti, Paolo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454648
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