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

Abstract

Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have been performed to determine coupling constants ¹ J(X-Y) for 65 molecules H_m X-YH_n , with X,Y ═ ¹ H, ⁷ Li, ⁹ Be, ¹¹ B, ¹³ C, ¹⁵ N, ¹⁷ O, ¹⁹ F, ³¹ P, ³³ S, and ³⁵ Cl. The computed ¹ J(X-Y) values are in good agreement with available experimental data. The reduced coupling constants ¹ K(X-Y) have been derived from ¹ 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 ¹ K(X-Y) surface that are related to the positions of X and Y in the periodic table.

Keywords: 1J(X-Y); 1K(X-Y) surface; EOM-CCSD; periodic table.