Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds

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A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuos transformation of its origin all over the molecular domain, CTOCD-DZ method, is applied for determining shielding polarizabilities to first order in a perturbi...

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Autor principal: Ferraro, Marta Beatriz
Otros Autores: Caputo, M.C, Ridruejo, C.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 1999
Acceso en línea:Registro en Scopus
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100 1 |a Ferraro, Marta Beatriz 
245 1 0 |a Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds 
260 |c 1999 
270 1 0 |m Ferraro, M.B.; Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires, Argentina 
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506 |2 openaire  |e Política editorial 
520 3 |a A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuos transformation of its origin all over the molecular domain, CTOCD-DZ method, is applied for determining shielding polarizabilities to first order in a perturbing electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite of programs employing the coupled Hartree-Fock (CHF) approach. In the limit of exact eigenfunctions to a model Hamiltonian, the CTOCD-DZ expressions reduce to conventional terms. In any calculation relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the magnetic shielding polarizabilities evaluated within these methods are origin independent. Test calculations have been carried out in CO, H2O and CH4 compounds.  |l eng 
593 |a Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires, Argentina 
593 |a Consejo Nac. de Invest. Cie. y Tec., 1917 Rivadavia, Buenos Aires, Argentina 
700 1 |a Caputo, M.C. 
700 1 |a Ridruejo, C. 
773 0 |d 1999  |g v. 732  |h pp. 79-92  |p ACS Symp Ser  |x 00976156  |t ACS Symposium Series 
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856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00976156_v732_n_p79_Ferraro  |x handle  |y Handle 
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