Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field

The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger pe...

Descripción completa

Guardado en:

Detalles Bibliográficos
Publicado:	2007
Materias:	Electric properties Geometrical optics Magnetic fields Magnetic susceptibility Molecular orientation Perturbation techniques Electric hypershielding Hartree-Fock level Homonuclear diatomics Molecular geometry Molecular structure
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v126_n15_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v126_n15_p_Caputo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
por: Caputo, M.C., et al.

Geometry distortion of the benzene molecule in a strong magnetic field
por: Caputo, María Cristina
Publicado: (2011)

Geometry distortion of the benzene molecule in a strong magnetic field
por: Caputo, M.C., et al.

Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
por: Caputo, María Cristina
Publicado: (2002)

Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
por: Caputo, M.C., et al.

Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
por: Pagola, Gabriel Ignacio, et al.
Publicado: (2006)

Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
por: Pagola, G.I., et al.

Cálculo de propiedades electrónicas de tioles en contacto con metales
por: Brasca, Romina, et al.
Publicado: (2005)

CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
por: Caputo, María Cristina, et al.
Publicado: (2000)

CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
por: Caputo, M.C., et al.

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules
por: Pagola, Gabriel Ignacio, et al.
Publicado: (2004)

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules
por: Pagola, G.I., et al.
Publicado: (2004)

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules
por: Pagola, G.I., et al.

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules
por: Pagola, G.I., et al.
Publicado: (2004)

The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
por: Giribet, Claudia Gloria, et al.
Publicado: (2006)

The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
por: Giribet, C.G., et al.

Electricity and magnetism /
por: Purcell, Edward M.
Publicado: (1963)

Electricity and magnetism /
por: Bleaney, B. I. (Betty Isabelle)
Publicado: (1957)

Magnetic properties of bimetallic Co-Pd nanostructures
por: Guevara, Alejandro Javier, et al.
Publicado: (2005)

Magnetic properties of bimetallic Co-Pd nanostructures
por: Guevara, J., et al.

Fundamentals of electricity and magnetism. /
por: Kip, Arthur F.
Publicado: (1962)

Modern quantum chemistry : introduction to advanced electronic structure theory
por: Szabo, Attila
Publicado: (1996)

A treatise on electricity and magnetism. /
por: Maxwell, James Clerk, 1831-1879
Publicado: (1954)

Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
por: Caputo, María Cristina, et al.
Publicado: (1996)

Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
por: Caputo, M.C., et al.

Theoretical study of the relativistic molecular rotational g-tensor
Publicado: (2014)

Theoretical study of the relativistic molecular rotational g-tensor
por: Aucar, I.A., et al.

Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
por: Melo, Juan Ignacio, et al.
Publicado: (2006)

Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
por: Roura, P.G., et al.
Publicado: (2006)

Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
por: Roura, P.G., et al.

Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
por: Roura, P.G., et al.
Publicado: (2006)

The Hartree-Fock method for atoms : a numerical approach /
por: Froese Fischer, Charlotte, 1929-
Publicado: (1977)

Multi-configuration Hartree-Fock theory in nuclei
por: Faessler, Amand, et al.
Publicado: (1969)

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
por: Pagola, Gabriel Ignacio, et al.
Publicado: (2011)

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
por: Alkorta, I., et al.
Publicado: (2011)

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
por: Alkorta, I., et al.

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
por: Alkorta, I., et al.
Publicado: (2011)

Theoretical study of the magnetic properties of an SF6 molecule in non-uniform magnetic field
Publicado: (1997)

Theoretical study of the magnetic properties of an SF6 molecule in non-uniform magnetic field
por: Caputo, M.C., et al.

Calculation of magnetic properties of HF, H2O, NH2 and CH4 molecules using a longitudinal gauge for the vector potential
Publicado: (1998)