Hi folks,

I am trying to simulate a static spectrum which combines the
second-order quadrupolar coupling and chemical shift anisotropy. I set
the angles for quadrupole to be 0 0 0 and the angles for the shift to
be 70 90 80. However, the simulation gives an unexpected shape which
is different from both the experimental and the DMFIT and the WSOLIDS.
Can anyone help me on this? Thanks a lot.

The input file is as follows:

spinsys {
channels 87Rb
nuclei 87Rb
shift 1 -150p -300p 0.7 70 90 80
quadrupole 1 2 7e6 0.5 0 0 0
}

par {
spin_rate 0
gamma_angles 1
sw 625000
crystal_file zcw4180
np 8192
start_operator I1x
detect_operator I1c
method direct
proton_frequency 600e6
verbose 1101
}

proc pulseq {} {
global par
set dw [expr 1e6/$par(sw)]
acq x
for {set i 1} {$i < $par(np)} {incr i} {
delay $dw
acq x
}

}


proc main {} {
global par tsw

set f [fsimpson]
fsave $f $par(name).fid
fzerofill $f 65536
faddlb $f 120 0
fft $f
fsave $f $par(name).spe
funload $f
}