SIMPRE1.2 : Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence
© 2016 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 37(2016), 13 vom: 15. Mai, Seite 1238-44 |
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| Auteur principal: | |
| Autres auteurs: | , , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2016
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't crystal field Hamiltonian magnetic properties molecular magnetism point charges model single ion magnets |
| Résumé: | © 2016 Wiley Periodicals, Inc. SIMPRE is a fortran77 code which uses an effective electrostatic model of point charges to predict the magnetic behavior of rare-earth-based mononuclear complexes. In this article, we present SIMPRE1.2, which now takes into account two further phenomena. First, SIMPRE now considers the hyperfine and quadrupolar interactions within the rare-earth ion, resulting in a more complete and realistic set of energy levels and wave functions. Second, and to widen SIMPRE's predictive capabilities regarding potential molecular spin qubits, it now includes a routine that calculates an upper-bound estimate of the decoherence time considering only the dipolar coupling between the electron spin and the surrounding nuclear spin bath. Additionally, SIMPRE now allows the user to introduce the crystal field parameters manually. Thus, we are able to demonstrate the new features using as examples (i) a Gd-based mononuclear complex known for its properties both as a single ion magnet and as a coherent qubit and (ii) an Er-based mononuclear complex. © 2016 Wiley Periodicals, Inc |
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| Description: | Date Completed 29.06.2018 Date Revised 29.06.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24313 |