Difference between revisions of "Eeqq2nqi.m"
(Restore pre-bulk-edit wiki content) |
(Update function See also links and function index membership) |
||
| (3 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
| − | {{DISPLAYTITLE:eeqq2nqi.m}} | + | {{DISPLAYTITLE:eeqq2nqi.m}} __NOTOC__ |
Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz. | Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz. | ||
| Line 6: | Line 6: | ||
Q=eeqq2nqi(C_q,eta_q,I,euler_angles) | Q=eeqq2nqi(C_q,eta_q,I,euler_angles) | ||
| − | == | + | ==Parameters== |
C_q - quadrupolar coupling constant e^2*q*Q/h | C_q - quadrupolar coupling constant e^2*q*Q/h | ||
| Line 31: | Line 31: | ||
==See also== | ==See also== | ||
| − | [[rlx_nqi.m]], [[castep2nqi.m]], [[zfs2mat.m]], [[anas2mat.m]] | + | [[rlx_nqi.m]], [[castep2nqi.m]], [[zfs2mat.m]], [[anas2mat.m]], [[ang2cgsppm.m]], [[axrh2mat.m]], [[cgsppm2ang.m]], [[conmat.m]], [[dictum.m]], [[dihedral.m]], [[frac2cart.m]], [[g2freq.m]], [[gauss2mhz.m]], [[ham2nqi.m]], [[hartree2joule.m]], [[hz2icm.m]], [[hz2ppm.m]], [[ias2mat.m]], [[mat2axrh.m]], [[mat2ias.m]], [[mhz2gauss.m]], [[mt2hz.m]], [[offsetof.m]], [[ppm2hz.m]], [[spsk2mat.m]], [[tsm2param.m]], [[xyz2dd.m]], [[Kernel_utilities]] |
| − | |||
''Version 2.2, authors: [[Ilya Kuprov]]'' | ''Version 2.2, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:36, 6 June 2026
Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz.
Syntax
Q=eeqq2nqi(C_q,eta_q,I,euler_angles)
Parameters
C_q - quadrupolar coupling constant e^2*q*Q/h
in Hz
eta_q - quadrupolar tensor asymmetry parameter
I - spin quantum number
euler_angles - vector of three Euler angles in radians,
giving the orientation of the principal
axis frame relative to the lab frame.
Outputs
Q - quadrupolar coupling tensor as a 3x3
matrix in Hz
Examples
Most quadrupolar NMR examples in examples/nmr_solids and examples/optimal_control make use of this function.
Notes
We do not recommend storing quadrupolar tensors in Cq/eta_q format - the 3x3 matrix is always better. This function is provided for historical compatibility reasons.
See also
rlx_nqi.m, castep2nqi.m, zfs2mat.m, anas2mat.m, ang2cgsppm.m, axrh2mat.m, cgsppm2ang.m, conmat.m, dictum.m, dihedral.m, frac2cart.m, g2freq.m, gauss2mhz.m, ham2nqi.m, hartree2joule.m, hz2icm.m, hz2ppm.m, ias2mat.m, mat2axrh.m, mat2ias.m, mhz2gauss.m, mt2hz.m, offsetof.m, ppm2hz.m, spsk2mat.m, tsm2param.m, xyz2dd.m, Kernel_utilities
Version 2.2, authors: Ilya Kuprov
