Computer-Aided Calculations of Spin-Hamiltonian Parameters

Computer-Aided Calculations of Spin-Hamiltonian Parameters 

The energy level calculations, as described above, do not suffer from any restrictions from the point of view of symmetry. They can be done for any geometry of ligands the only issue is to establish a proper set of CF parameters. 

In calculating the SH parameters (gx, gy, gz, D, E, xtip) we need to introduce the basic formulae given in Table 6. Actually we are left with calculating the components of the A-tensor in the basis set of the CFTs. 

The angular momentum operator is a first-rank tensor whose Cartesian and spherical components transform into each other as 

The spherical transform has an advantage since in this case the Wigner-Eckart theorem holds true  

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