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EnglishAnalytical equations to calculate second order electric and magnetic properties of a molecular system embedded into a polarizable environment are presented. The treatment is limited to molecules described at the self consistent field level of theory, including Hartree-Fock theory as well as Kohn-Sham density functional theory and is extended to the Gauge-Including Atomic Orbital method. The polarizable embedding is described by means of our already implemented polarizable quantum mechanical/molecular mechanical (MM) methodology, where the polarization in the MM layer is handled by means of the fluctuating charge (FQ) model. A further layer of description, i.e, the polarizable continuum model, can also be included. The FQ(/polarizable continuum model) contributions to the properties are derived, with reference to the calculation of the magnetic susceptibility, the nuclear magnetic resonance shielding tensor, electron spin resonance g-tensors, and hyperfine couplings.
| Titolo: | A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications | |
| Autori: | ||
| Editore: | American Institute of Physics | |
| Data di pubblicazione: | 2013 | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1063/1.4811113 | |
| Parole chiave (inglese): | Chemistry FQ gauge-including atomic orbital magnetic spectroscopies | |
| Handle: | http://hdl.handle.net/11384/40127 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| 1.4811113.pdf | journal article full text | Altro materiale allegato | Non pubblico | Open Access Visualizza/Apri |
| supp_mat.pdf | supplementary material | Altro materiale allegato | Non pubblico | Open Access Visualizza/Apri |
http://hdl.handle.net/11384/40127
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