CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2

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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 perturb...

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Autores principales:	Caputo, María Cristina, Ferraro, Marta Beatriz, Ridruejo, Cecilia Maria
Publicado:	2000
Materias:	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
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v501-502_n_p407_Caputo http://hdl.handle.net/20.500.12110/paper_01661280_v501-502_n_p407_Caputo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_01661280_v501-502_n_p407_Caputo
record_format	dspace
spelling	paper:paper_01661280_v501-502_n_p407_Caputo2023-06-08T15:15:19Z CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2 Caputo, María Cristina Ferraro, Marta Beatriz Ridruejo, Cecilia Maria 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 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. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ridruejo, C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v501-502_n_p407_Caputo http://hdl.handle.net/20.500.12110/paper_01661280_v501-502_n_p407_Caputo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 Caputo, María Cristina Ferraro, Marta Beatriz Ridruejo, Cecilia Maria CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
topic_facet	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
description	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.
author	Caputo, María Cristina Ferraro, Marta Beatriz Ridruejo, Cecilia Maria
author_facet	Caputo, María Cristina Ferraro, Marta Beatriz Ridruejo, Cecilia Maria
author_sort	Caputo, María Cristina
title	CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_short	CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_full	CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_fullStr	CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_full_unstemmed	CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_sort	ctocd-dz shielding polarizabilities in a set of small molecules: n2, h2, hf, hcl, hcn and sh2
publishDate	2000
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v501-502_n_p407_Caputo http://hdl.handle.net/20.500.12110/paper_01661280_v501-502_n_p407_Caputo
work_keys_str_mv	AT caputomariacristina ctocddzshieldingpolarizabilitiesinasetofsmallmoleculesn2h2hfhclhcnandsh2 AT ferraromartabeatriz ctocddzshieldingpolarizabilitiesinasetofsmallmoleculesn2h2hfhclhcnandsh2 AT ridruejoceciliamaria ctocddzshieldingpolarizabilitiesinasetofsmallmoleculesn2h2hfhclhcnandsh2
_version_	1768541701285085184

CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2

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