“…In eq , the DFT-optimized coordinates ( R i , θ i , and ϕ i ) for the i th O 2– ligand in Table are taken as the input parameters. Therefore, three intrinsic CF parameters A̅ k ( R 0 ) ( k = 2, 4, 6) with reference distance R 0 (=2.4 Å), three power-law exponents t 2 , t 4 , and t 6 , and ζ are treated as adjustable parameters to fit both experimental optical spectra and angular-dependent EPR lines . The best fitted SPM parameters and ζ are given below where all of the oxygen ligands with distance R i smaller than 6 Å are considered in the fitting calculations.…”