Difference between revisions of "Quad shift.m"
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| − | {{DISPLAYTITLE:quad_shift.m}} | + | {{DISPLAYTITLE:quad_shift.m}} __NOTOC__ |
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 | 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 | ||
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delta=quad_shift(Cq,eta,v0,S,m) | delta=quad_shift(Cq,eta,v0,S,m) | ||
| − | == | + | ==Parameters== |
Cq - quadrupolar constant, Hz | Cq - quadrupolar constant, Hz | ||
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==See also== | ==See also== | ||
| − | [[eeqq2nqi.m]], [[intrep.m]], [[rotframe.m]], [[assume.m]] | + | [[eeqq2nqi.m]], [[intrep.m]], [[rotframe.m]], [[assume.m]], [[brokensymm.m]], [[levelpop.m]], [[r1csa2tauc.m]], [[r1n_dnp.m]], [[r2csa2tauc.m]], [[rlx_csa.m]], [[rlx_dd_csa.m]], [[rlx_dip.m]], [[rlx_hfc.m]], [[rlx_nqi.m]], [[trosy_eff.m]], [[Textbook_module]] |
''Version 2.3, authors: [[Ilya Kuprov]]'' | ''Version 2.3, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:40, 6 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, brokensymm.m, levelpop.m, r1csa2tauc.m, r1n_dnp.m, r2csa2tauc.m, rlx_csa.m, rlx_dd_csa.m, rlx_dip.m, rlx_hfc.m, rlx_nqi.m, trosy_eff.m, Textbook_module
Version 2.3, authors: Ilya Kuprov
