Table 2.

Parameters Used in Multiplet Simulations and Ground State Description of ${\psi }_{LUMO}^{\ast }$

	Crystal Field Parameters (eV)			Ligand Field Parameters (eV)a					|3dn〉 Character in ${\psi }_{LUMO}^{\ast }$c
	10Dq	Ds	Dt	Δ	TB1b	TA1	TA1	TB2
1	1.5	0.1	0.15	0.24	0.9	0.35	0.2	0.15	15%
2	2.5	0.24	0.19	0.61	1.7	0.2	0.1	0.1	26%
4	6.0	0.3	0.4d	1.9	3.5	1.0	0.2	0.1	32%

^aThe ligand field simulations were performed under D_4h symmetry (T_B1= T_x²-y² etc).

^bThe dominant contribution in determining the intensity of satellite peak was from T_B1.

^cDetermined from the projection method.

^dDt is used to obtain the correct crystal field description.