CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v501-502_n_p407_Caputo |
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todo:paper_01661280_v501-502_n_p407_Caputo2023-10-03T15:03:27Z CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2 Caputo, M.C. Ferraro, M.B. Ridruejo, C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, M.C. Ferraro, M.B. Ridruejo, C. 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. |
| format |
JOUR |
| author |
Caputo, M.C. Ferraro, M.B. Ridruejo, C. |
| author_facet |
Caputo, M.C. Ferraro, M.B. Ridruejo, C. |
| author_sort |
Caputo, M.C. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v501-502_n_p407_Caputo |
| work_keys_str_mv |
AT caputomc ctocddzshieldingpolarizabilitiesinasetofsmallmoleculesn2h2hfhclhcnandsh2 AT ferraromb ctocddzshieldingpolarizabilitiesinasetofsmallmoleculesn2h2hfhclhcnandsh2 AT ridruejoc ctocddzshieldingpolarizabilitiesinasetofsmallmoleculesn2h2hfhclhcnandsh2 |
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