1) spin-spin coupling
自旋-自旋偶合
3) Nuclear spin-spin coupling
核自旋-自旋偶合
4) spin-spin coupling constants(SSCCs)
核自旋-自旋偶合常数
1.
By calculating indirect nuclear spin-spin coupling constants(SSCCs) with coupled perturbed density functional theory(CPDFT) using 6-311+G(3df) basis set.
利用传统的密度泛函理论在B3LYP/6-31+G(d)水平上优化了铝簇(Aln+,Aln与Aln-,n=2~9)的几何结构,并利用偶合的微扰的密度泛函理论在B3LYP/6-311+G(3df)水平上计算了核自旋-自旋偶合常数。
5) magnetic spin
磁偶自旋
6) nuclear spin-spin coupling constant
核自旋偶合常数
1.
A theroretical calculation on C-H nuclear spin-spin coupling constants;
直接键链~1JC-H的核自旋偶合常数的理论计算
2.
Their nuclear spin-spin coupling constants of C-C-F bonds were also calculated by the same method,which can be used to set up a general equation for the calculation of spin-spin coupling constants.
用密度泛函B3LYP方法,在6311G基组上对36个化合物进行构型优化、频率分析,计算了C C F的核自旋偶合常数2JC C F。
补充资料：自旋偶合
自旋核与自旋核之间的相互作用称自旋-自旋偶合（spin-spin coupling）,简称自旋偶合。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条