Difference between revisions of "Quad shift.m"
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delta=quad_shift(Cq,eta,v0,S,m) | delta=quad_shift(Cq,eta,v0,S,m) | ||
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Cq - quadrupolar constant, Hz | Cq - quadrupolar constant, Hz | ||
Revision as of 18:51, 5 June 2026
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)
Parameters
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
