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Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules

Ferraro, M.B. - Caputo, M.C.
   
Fecha:
1999
Tipo de documento: 
info:eu-repo/semantics/article
info:ar-repo/semantics/artículo
info:eu-repo/semantics/publishedVersion
Formato:
application/pdf
Descripción:
The conventional random phase approximation (RPA) of the polarization propagator theory and a computational method based on continuous transformation of origin for the current density (CTOCD) induced within the electron cloud by an external homogeneous, static magnetic field has been employed to calculate atomic contributions to magnetic susceptibilities. The diamagnetic part of the magnetic susceptibility is written in terms of the polarization propagator. Since the paramagnetic term may also be obtained from the propagator it is thus possible to compute both contributions at the same level of approximation. The evaluated average susceptibility is independent of the origin of the vector potential, but depends on the origin of the reference frame. The atomic contributions to the diamagnetic and paramagnetic parts of the magnetic susceptibility are derived by applying off-diagonal hypervirial relations which are exactly fulfilled if the state functions are exact eigenfunctions of a model Hamiltonian. The rationalization of the magnetic susceptibilities into atomic contributions is applied to some small molecules: HF, H2O, NH3 and CH4, and the sum of these contributions is compared to the corresponding calculated total values and the experimental data for the molecular magnetic susceptibility for the same compounds. Computations are performed using basis sets of increasing quality. A series of sum rules for gauge independence of the computed results and charge-current conservation have been tested to document the accuracy of the calculation of magnetic properties. © 1999 American Institute of Physics.
Fil:Ferraro, M.B. 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.
Fuente:
J Chem Phys 1999;110(22):10706-10714
Identificador:
http://hdl.handle.net/20.500.12110/paper_00219606_v110_n22_p10706_Ferraro
http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v110_n22_p10706_Ferraro_oai
Derechos:
info:eu-repo/semantics/openAccess

Cita bibliográfica:

Ferraro, M.B. ; Caputo, M.C.  (1999).  Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules.  (info:eu-repo/semantics/article).  [consultado:  ] Disponible en el Repositorio Digital Institucional de la Universidad de Buenos Aires:  <http://hdl.handle.net/20.500.12110/paper_00219606_v110_n22_p10706_Ferraro>