Exploring Through-Space Spin-Spin Couplings for Quantum Information Processing: Facing the Challenge of Coherence Time and Control Quantum States
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F19%3A50015649" target="_blank" >RIV/62690094:18450/19:50015649 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpca.8b09425" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpca.8b09425</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.8b09425" target="_blank" >10.1021/acs.jpca.8b09425</a>
Alternative languages
Result language
angličtina
Original language name
Exploring Through-Space Spin-Spin Couplings for Quantum Information Processing: Facing the Challenge of Coherence Time and Control Quantum States
Original language description
Nuclear magnetic resonance (NMR) is a powerful tool for studying quantum information processing (QJP). Recently quantum technologies have been proposed to overcome the challenges in large-scale NMR QIP. Furthermore, computational chemistry can promote its improvement. Nuclear spins-1/2 are natural qubits and have been used in most NMR quantum computation experiments. However, molecules that enable many qubits NMR QIP implementations should meet some requirements regarding their spectroscopic properties. Exceptionally large through-space (TS) P-P spin-spin coupling constants (SSCC or J) observed in 1,8-diphosphanaphthalenes (PPN) and in naphtho[1,8-cd]-1,2-dithiole phenylphosphines (NTP) were proposed and investigated to provide more accurate control within large-scale NMR QIP. Spectroscopic properties of PPN and NTP derivatives were explored by theoretical strategies using locally dense basis sets (LDBS). P-31 chemical shifts (delta) calculated at the B3LYP/aug-cc-pVTZ-J level and TS P-P SSCCs at the PBE1PBE/pcJ-2 (LDBS-1) level are very close to the experimental data for the PPN molecule. Differently, for the NTP dimer, PBE1PBE/pcJ-2 (LDBS-2) predicts more accurate P-31 (5, whereas PBE1PBE/Def2-TZVP (LDBS-1) forecasts more accurate TS P-P SSCCs. From our results, PPNo-F, PPNo-ethyl, and PPNo-NH2 were the best candidates for NMR QIP, in which the large TS SSCCS could face the need of long-time quantum gates implementations. Therefore, it could overcome natural limitations concerning the development of large-scale NMR.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of physical chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
123
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
1372-1379
UT code for WoS article
000459836600012
EID of the result in the Scopus database
2-s2.0-85061973300