Difference between revisions of "Csa2racs.m"
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==See also== | ==See also== | ||
[[residual.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[ppcs.m]], [[ipcs.m]] | [[residual.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[ppcs.m]], [[ipcs.m]] | ||
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''Version 2.1, authors: [[Ilya Kuprov]]'' | ''Version 2.1, authors: [[Ilya Kuprov]]'' | ||
Revision as of 12:24, 25 April 2026
Residual anisotropic chemical shifts.
Contents
Syntax
racs=csa2racs(csa,chi,B,T)
Description
Calculates a high-termperature estimate of the residual anisotropic chemcial shift from user-supplied CSA tensor and magnetic susceptibility tensor. The function implements Equation (2) from the paper by Otting and company: http://dx.doi.org/10.1021/ja0564259
Arguments
csa - 3x3 chemical shift tensor in ppm
chi - 3x3 magnetic susceptibility tensor
in cubic Angstroms
T - absolute temperature in Kelvin
B - magnetic induction in Tesla
Outputs
racs - residual anisotropic chemical
shift in ppm
See also
residual.m, hfc2pcs.m, hfc2pms.m, ppcs.m, ipcs.m
Version 2.1, authors: Ilya Kuprov
