Conventional coupled Hartree–Fock approach and two computational methods based on continuous transformation of origin for the electronic current density induced by a magnetic field have been employed to calculate magnetic susceptibilities and nuclear magnetic shieldings of carbon and hydrogen in benzene. Near Hartree–Fock estimates have been obtained by using a basis set of 492 gaugeless contracted Gaussians containing ad hoc polarization functions. Theoretical magnetic susceptibility and nuclear shieldings evaluated in the present work via pointwise coordinate transformation are independent of the origin of the reference system. A series of sum rules for gauge independence of computed results and charge-current conservation has been tested to document the high accuracy of the calculation of magnetic properties.

Coupled Hartree-Fock calculations of origin-independent magnetic properties of benzene molecule / Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 102:(1995), pp. 9619-9625.

Coupled Hartree-Fock calculations of origin-independent magnetic properties of benzene molecule

LAZZERETTI, Paolo;
1995

Abstract

Conventional coupled Hartree–Fock approach and two computational methods based on continuous transformation of origin for the electronic current density induced by a magnetic field have been employed to calculate magnetic susceptibilities and nuclear magnetic shieldings of carbon and hydrogen in benzene. Near Hartree–Fock estimates have been obtained by using a basis set of 492 gaugeless contracted Gaussians containing ad hoc polarization functions. Theoretical magnetic susceptibility and nuclear shieldings evaluated in the present work via pointwise coordinate transformation are independent of the origin of the reference system. A series of sum rules for gauge independence of computed results and charge-current conservation has been tested to document the high accuracy of the calculation of magnetic properties.
102
9619
9625
Coupled Hartree-Fock calculations of origin-independent magnetic properties of benzene molecule / Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 102:(1995), pp. 9619-9625.
Lazzeretti, Paolo; M., Malagoli; Zanasi, Roberto
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/307249
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