Chinese Journal of Magnetic Resonance ›› 1984, Vol. 1 ›› Issue (2-3): 137-142.

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THE CALCULATION OF NUCLEAR SPIN-SPIN COUPLING CONSTANTS (Ⅱ) THE CALCULATION OF GEMINAL COUPLING CONSTANTS 2J IN SMALL MOLECULES (IONS)

Yang Wenhuo   

  1. Fujian Institute of the Structure of M after, Academia Sinica
  • Received:1982-10-18 Published:1984-04-05 Online:2018-01-25

Abstract: The principle and method for calculating directly bonded coupling constants 1J has been extended to the calculation of geminal coupling constants 2J in small molecules (ions). The calculated result of 10 hydrides and 14 fluorides shows that there is a better agreement between the calculated and the experimental results only with few exceptions