JMultiplet (isotropic under MAS)




 Example :  JCoupling to S=1/2 spins  
 Example :  JCoupling to S>1/2 spins  
 Example :  JCoupling to S>1/2 spins with Cross terms  


The models "JMultiplet" model allows computating effect of isotropic J coupling (assuming infinitely rapid MAS spinning or liquid state) with :

  • a set of up to 4 different I=1/2 (J1 to J4) spins each having its own multiplicity (n_J1 to n_J4)
  • J1 (but not J2-J4 for the moment) can also be ascribed to the coupling with a quadrupolar nucleus (giving a 2S+1 multiplet; S=spin of the quadrupolar coupled nucleus)

Second order Dipolar/Quadrupolar shifts dD_QUAD

only works starting from #dm20100629 !!
previous version did not save this value and the implementation was mistaking...

The D_QUAD parameters allows introducing second order Dipolar/Quadrupolar shifts (but not lineshapes) as described in the following reference paper considering that Dipolar and J coupling are colinear and combine in an "effective" dipolar coupling D'=D-DJ/3

  • D_QUAD = D = 3/10 CqD'/nS 1/2 [3cos²(bD)-1 + h sin²(bD) cos(2 aD)]
  • D_QUAD = D = 3/10 CqD'/nS - for h=0 and qzz aligned on rIS

!! Be carefull with the sign of D (signs of the gammas of the two nuclei) and the signe of Cq !!

R.K.Harris, A.C.Olivieri
Quadrupolar effects transferred to spin-Image magic-angle spinning spectra of solids
Prog. Nuc. Magn. Res. 24 435-456 (1992)

Extract from the ref :

This implementation has been cross-checked against WSolids by K.Eichele (Universität Tübingen)


 Example :  JCoupling to S=1/2 spins  


 Example :  JCoupling to S>1/2 spins  

 Example :  JCoupling to S>1/2 spins with Cross terms  
The spectrum file was generated by WSolids by K.Eichele (Universität Tübingen)