Difference between revisions of "Eeqq2nqi.m"
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| − | Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz. | + | {{DISPLAYTITLE:eeqq2nqi.m.m}} |
| + | 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) | |
| + | |||
| + | ==Arguments== | ||
| + | |||
| + | 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]] | ||
| + | |||
| + | |||
| + | ''Version 2.2, authors: [[Ilya Kuprov]]'' | ||
Revision as of 11:26, 6 August 2018
Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz.
Contents
Syntax
Q=eeqq2nqi(C_q,eta_q,I,euler_angles)
Arguments
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
Version 2.2, authors: Ilya Kuprov
