JMultiplet (isotropic under MAS)
JCoupling to S=1/2 spins
JCoupling to S>1/2 spins
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 !!
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)