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Abstract:

A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuous 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 approach. In the limit of exact eigen functions 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 N2, H2, HF, HCl, HCN and SH2 compounds. © 2000 Elsevier Science B.V.

Registro:

Documento: Artículo
Título:CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
Autor:Caputo, M.C.; Ferraro, M.B.; Ridruejo, C.
Filiación:Departamento de Fiísica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Ciudad Universitaria, Buenos Aires, Argentina
Consejo Nacional de Investigaciones Cienteficas y Técnicas, Argentina
Palabras clave:Coupled Hartree-Fock; Hamiltonian; Shielding polarizabilities; cyanic acid; hydrochloric acid; hydrofluoric acid; hydrogen; nitrogen; thiol group; article; density; electric current; electric field; electron; magnetic field; molecular size; polarization; quantum mechanics
Año:2000
Volumen:501-502
Página de inicio:407
Página de fin:418
DOI: http://dx.doi.org/10.1016/S0166-1280(99)00452-2
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CAS:cyanic acid, 420-05-3, 661-20-1; hydrochloric acid, 7647-01-0; hydrofluoric acid, 7664-39-3; hydrogen, 12385-13-6, 1333-74-0; nitrogen, 7727-37-9
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v501-502_n_p407_Caputo

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Citas:

---------- APA ----------
Caputo, M.C., Ferraro, M.B. & Ridruejo, C. (2000) . CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2. Journal of Molecular Structure: THEOCHEM, 501-502, 407-418.
http://dx.doi.org/10.1016/S0166-1280(99)00452-2
---------- CHICAGO ----------
Caputo, M.C., Ferraro, M.B., Ridruejo, C. "CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2" . Journal of Molecular Structure: THEOCHEM 501-502 (2000) : 407-418.
http://dx.doi.org/10.1016/S0166-1280(99)00452-2
---------- MLA ----------
Caputo, M.C., Ferraro, M.B., Ridruejo, C. "CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2" . Journal of Molecular Structure: THEOCHEM, vol. 501-502, 2000, pp. 407-418.
http://dx.doi.org/10.1016/S0166-1280(99)00452-2
---------- VANCOUVER ----------
Caputo, M.C., Ferraro, M.B., Ridruejo, C. CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2. J. Mol. Struct. THEOCHEM. 2000;501-502:407-418.
http://dx.doi.org/10.1016/S0166-1280(99)00452-2