Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In an...
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| Autores principales: | , |
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| Publicado: |
2000
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v112_n14_p6141_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v112_n14_p6141_Caputo |
| Aporte de: |
| Sumario: | A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the CTOCD-DZ magnetic shielding polarizability are origin independent, and the constraints for charge and current conservation are exactly satisfied. The effects of a static uniform electric field on the nuclear magnetic resonance (NMR) shielding of H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC molecules have been investigated within the CTOCD-DZ method, and compared with the conventional results evaluated via the same basis sets, and with theoretical results taken from the literature. © 2000 American Institute of Physics. |
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