波谱学杂志 ›› 1984, Vol. 1 ›› Issue (2-3): 137-142.

• 研究论文 • 上一篇    下一篇

核自旋偶合常数的计算(Ⅱ)简单分子(离子)偶合常数2J的计算

杨文火   

  1. 中国科学院福建物质结构研究所
  • 收稿日期:1982-10-18 出版日期:1984-04-05 发布日期:2018-01-25

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 Online:1984-04-05 Published:2018-01-25

摘要: 本文把计算隔一个化学键的偶合常数1J的原理和方法推广到简单分子(离子)中隔两个化学键的偶合常数2J的计算。对10种氢化物和14种氟化物的计算结果表明,除了个别化合物的计算值与实验值相差较大外,一般都能较好地符合。

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