Calculation of Zero-Field Splitting Parameters


Original BASIC program by John Sheridan
Modified by Robert McMahon and later converted to Javascript by Paul Bonvallet

This program determines the zero-field splitting parameters
|D/hc| and |E/hc| of a triplet carbene by applying a least-squares fit
of the observed ESR transitions to a set of equations outlined
in the literature.

(Wasserman, E.; Snyder, L. C.; Yager, W. A. J. Chem. Phys. 1964, 41, 1763-1772.)

Z1 Transition in Gauss:
X2 Transition in Gauss:
Y2 Transition in Gauss:
Z2 Transition in Gauss: (Calculate without Z2 transition? No Yes)
Microwave Frequency in GHz:

Preliminary Results:

Best value of |D/hc| (cm-1)
Best value of |E/hc| (cm-1)

Best value of G(XY)
Best value of G(Z)

Press 'Refine' button for final results

Final Results:

Best value of |D/hc| : cm-1
Best value of |E/hc| : cm-1