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Indirect NMR spin-spin coupling constants in diatomic alkali halides

Permanent link
https://hdl.handle.net/10037/10763
DOI
https://doi.org/10.1063/1.4972892
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Date
2016-12-28
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Author
Jaszuński, Michał; Antušek, Andrej; Demissie, Taye Beyene; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth
Abstract
We report the Nuclear Magnetic Resonance (NMR) spin–spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These corrections are calculated as the differences between relativistic and non-relativistic values determined using the PBE0 functional with 50% exact-exchange admixture. The total coupling constants obtained in this approach are in much better agreement with experiment than the standard relativistic DFT values with 25% exact-exchange, and are also noticeably better than the relativistic PBE0 results obtained with 50% exact-exchange. Further improvement is achieved by adding rovibrational corrections, estimated using literature data.
Description
Source: doi: 10.1063/1.4972892
Publisher
AIP Publishing
Citation
Jaszuński, M. et al. Indirect NMR spin-spin coupling constants in diatomic alkali halides. The Journal of Chemical Physics 145, 244308 (2016); doi: 10.1063/1.4972892
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