Permalink
Find file
Fetching contributors…
Cannot retrieve contributors at this time
42 lines (31 sloc) 1.46 KB
-------------------
ELECTRONIC G-MATRIX
-------------------
The g-matrix:
2 0 0
0 2 0
0 0 2
Notes: (1) The principal values are square roots of the eigenvalues of gT*g
(2) Orientations are eigenvectors of gT*g
(3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
-----------------------------------------
ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE
-----------------------------------------
-----------------------------------------------------------
Nucleus 2N : A:ISTP= 14 I= 1.0 P=533.5514 MHz/au**3
Q:ISTP= 24 I= 1.0 Q= 0.0029 barn
-----------------------------------------------------------
Raw HFC matrix (all values in MHz):
0 0 0
0 0 0
0 0 0
# efg matrix below is just diag([-2 1 1]) and then rotated by erot(0, pi/4, 0)
Raw EFG matrix (all values in a.u.**-3):
-5.000000000000003e-01 0 -1.500000000000000e+00
0 1.000000000000000e+00 0
-1.500000000000000e+00 0 -4.999999999999997e-01
Quadrupole tensor eigenvalues (in MHz;Q= 0.0193 I= 1.0)
e**2qQ = -400 MHz
e**2qQ/(4I*(2I-1))= -100 MHz
eta = 0
NOTE: the diagonal representation of the SH term I*Q*I = e**2qQ/(4I(2I-1))*[-(1-eta),-(1+eta),2]