quad_shift.m

Second order shift of the centre of gravity of the powder pattern of |S,m> to |S,m-1> transition in the NMR spectrum of a quadrupolar nucleus with spin S. Equation (3) from https://doi.org/10.1016/0009-2614(85)85414-2

Syntax

    delta=quad_shift(Cq,eta,v0,S,m)

Arguments

   Cq    - quadrupolar constant, Hz

   eta   - quadrupolar asymmetry parameter

   v0    - Larmor frequency of the nucleus, Hz

   S     - spin quantum number of the nucleus

   m     - projection quantum number of the
           starting energy level

Outputs

   delta - quadrupolar shift in ppm

Notes

A few papers contain an incorrect version of this expression; the one used here was tested against pure numerics and found to be correct.

See also

eeqq2nqi.m, intrep.m, rotframe.m, assume.m

Version 2.3, authors: Ilya Kuprov