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

Equation-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.Comunidad de Madrid, Grant/Award Number: P2018/EMT-4329 AIRTEC-CM; Ministerio de Ciencia, Innovación y Universidades, Grant/Award Number: PGC2018-094644-B-C2