Calculated coupling constants (1)J(X-Y) and K-1(X-Y), and fundamental relationships among the reduced coupling constants for molecules HmX-YHn, with X, Y & x2550; H-1, Li-7, Be-9, B-11, C-13, N-15, O-17, F-19, P-31, S-33, and Cl-35

摘要

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 HmX-YHn, with X,Y & x2550; H-1, Li-7, Be-9, B-11, C-13, N-15, O-17, F-19, P-31, S-33, and Cl-35. The computed (1)J(X-Y) values are in good agreement with available experimental data. The reduced coupling constants K-1(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 K-1(X-Y) surface that are related to the positions of X and Y in the periodic table.