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Title

Calculated coupling constants 1J(X–Y) and 1K(X–Y), and fundamental relationships among the reduced coupling constants for molecules HmX–YHn, with X, Y ═ 1H, 7Li, 9Be, 11B, 13C, 15N, 17O, 19F, 31P, 33S, and 35Cl

AuthorsElguero, José ; Alkorta, Ibon ; Del Bene, Janet E.
Keywords1J(X–Y)
1K(X–Y) surface
EOM-CCSD
Periodic table
Issue Date2020
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry (2020)
AbstractEquation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have been performed to determine coupling constants J(X–Y) for 65 molecules HX–YH, with X,Y ═ H, Li, Be, B, C, N, O, F, P, S, and Cl. The computed J(X–Y) values are in good agreement with available experimental data. The reduced coupling constants K(X–Y) have been derived from J(X–Y) by removing the dependence on the magnetogyric ratios of X and Y. Patterns are found for the reduced coupling constants on a K(X–Y) surface that are related to the positions of X and Y in the periodic table.
Publisher version (URL)http://dx.doi.org/10.1002/mrc.5026
URIhttp://hdl.handle.net/10261/215588
Identifiersdoi: 10.1002/mrc.5026
issn: 0749-1581
e-issn: 1097-458X
Appears in Collections:(IQM) Artículos
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