Eigenframes analysis of D tensor

zfsframes(D1,D2,D3)
zfsframes([D1,D2,D3])

zfsframes takes the three principal values of a zero-field splitting (D) tensor as inputs and examines all six possible eigenframe alignments, computes the scalar parameters D and E for each of them and determines the conventional ones.

The three input values can be input either as three separate numbers or as an array of three numbers.

zfsframes does not return any output data, but it prints all its analysis to the screen.

The two axis conventions are

• Blumberg 1967: requires |D_z|>|D_y|≥|D_x| and yields E/D between 0 and 1/3. Most common convention.
• Poole 1974: requires |D_z|>|D_x|≥|D_y| and yields E/D between 0 and -1/3. Convention typically used for organic triplet states, never for transition metals.

A D tensor with the three principal values 1, 2 and 4 (in arbitrary units) is analyzed using

zfsframes(1,2,4)

D = [1 2 4];
zfsframes(D)

• WE Blumberg, The EPR of high spin Fe3+ in rhombic fields, in Magnetic Resonance in Biological Systems (A.Ehrenberg, BG Malmström, T Vänngård, eds), Pergamon, Oxford 1967, p.119-133.
• CP Poole Jr, HA Farach, WK Jackson, J. Chem. Phys. 61 (1974), 2220-2221
• BJ Gaffney, HJ Silverstone, Biol. Magn. Reson. 13 (1993), p. 1-57

Zero-field spitting reference, ham_zf