Quadrupolar Sideband Manifold

Full Sideband Manifold (integral peak intensities)

****** The System *****************************
spectrometer(MHz)  500
spinning_freq(kHz) 10
channels           X(200 3/2)
nuclei             X
atomic_coords      *
cs_isotropic       *
csa_parameters     *
j_coupling         *
quadrupole         1 1000 0.25 0 0 0
dip_switchboard    *
csa_switchboard    *
exchange_nuclei    *
bond_len_nuclei    *
bond_ang_nuclei    *
tors_ang_nuclei    *
groups_nuclei      *
******* Pulse Sequence ************************
timing(usec)      (0)128
power(kHz)         0
phase(deg)         0
freq_offs(kHz)     0
****** Variables *******************************


x_lim=["-600 600"]
y_lim=["0 1.6"]

fig_title="Full Sideband Manifold (integral peak intensities)"
fig_options="--markers b --text 0.85,0.9,$I=3/2$"

******* Options ********************************
rho0               I1x
observables        I1p
EulerAngles        lebind65o
n_gamma            128
line_broaden(Hz)   *
zerofill           *
FFT_dimensions     1
options            -re -fft0 -ws -py
-- This computes the intensities of the spinning sidebands
-- The -fft0 option sets the number of frequency bins for collecting the spectral intensities during the g-COMPUTE algorithm to the number of points in D1 (i.e. 128). The spacing between the centers of the bins is made to coincide with the spinning frequency by choosing the dwell time equal to the 1/128-th of the rotor period, which makes the spectral width equal to 128 spinning frequencies. With this choice, each sideband, although broadened by the the 2nd-order quadruplar interaction, is collected in just one bin. The total intensity collected in that bin (i.e. the intensity of the point in the spectrum on the output) then reflects the total sideband intensity over all orientations in the powder.
-- Since the 2nd-order quadruplar interactions (although present in the
Hamiltonian) do not affect the total intensities of the sidebands, exactly the same spectrum can be obtained with the -quad1 option.
-- The -ws option is specified to disable the interpolation of the spectal frequencies (as functions of the orientation), which is useless in this case since the frequencies are made orientation-independent by the way they are binned. Enabling interpolation would produce the same result, but it would take longer to compute.
-- This kind of input file is easily remade into a sideband fitting task (see csa-sb-fitting example).