quadrupole coupling contstants
Dear CCL:
Dose anyone know how to calculate the quadrupole coupling constants in MHz
using the following data from an ab initio job? Thank you very much for
your assisstance.
Adel El-Azhary
Cairo University
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Dipole Moment in atomic units
x y z
Electronic -25.22565938 0.00000000 41.14626548
Nuclear 26.16293578 0.00000000 -41.43691737
Total 0.93727640 0.00000000 -0.29065188
Dipole Moment 0.98130809
In Debyes
x y z
Electronic -64.11726324 0.00000000 104.58342815
Nuclear 66.49958343 0.00000000 -105.32219193
Total 2.38232019 0.00000000 -0.73876377
Dipole Moment 2.49423764
Second Moments and Quadrupole Moments are calculated
relative to the origin of the coordinate frame
Second Moments - in atomic units
XX YY ZZ XY XZ YZ
Electronic -114.12783 -29.06291 -149.51676 0.00000 37.19446 0.00000
Nuclear 95.35667 11.17119 133.49805 0.00000 -36.93342 0.00000
Total -18.77116 -17.89172 -16.01871 0.00000 0.26104 0.00000
Quadrupole Moments -- in atomic units
XX YY ZZ XY XZ YZ
Electronic -24.83799 102.75938 -77.92138 0.00000 55.79170 0.00000
Nuclear 23.02205 -103.25616 80.23412 0.00000 -55.40013 0.00000
Total -1.81595 -0.49679 2.31273 0.00000 0.39156 0.00000
Quadrupole Moments -- in E.S.U. units (10**-26 ESU CM**2)
XX YY ZZ XY XZ YZ
Electronic -33.40797 138.21497 -104.80700 0.00000 75.04179 0.00000
Nuclear 30.96546 -138.88316 107.91770 0.00000 -74.51512 0.00000
Total -2.44251 -0.66819 3.11071 0.00000 0.52667 0.00000
Electric fields at nuclei (atomic units)
Atom Ex Ey Ez
N -0.0843679 0.0000000 0.0354536
C -0.0072302 0.0000000 0.0005697
C 0.0028301 0.0000000 -0.0022156
C -0.0000986 0.0000000 -0.0138588
H 0.0013261 0.0000000 0.0090170
H 0.0040023 -0.0075692 -0.0014053
H 0.0040023 0.0075692 -0.0014053
H -0.0032318 -0.0080626 -0.0032587
H -0.0032318 0.0080626 -0.0032587