. 2024 Feb 20;26(11):8734–8747. doi: 10.1039/d4cp00281d

The irreducible spherical tensor ligand-field components of rank k and order m (B^k_m) and strength parameters (S) (in cm⁻¹) of Yb^III(CH(SiMe₃)₂)₃ determined from the ab initio ground L (SF) and J (SO) manifolds.

	B ₀ ²	B ₂ ²	B ₀ ⁴	B ₂ ⁴	B ₃ ⁴	B ₄ ⁴	B ₀ ⁶	B ₂ ⁶	B ₃ ⁶	B ₄ ⁶	B ₆ ⁶	S
SF-CASSCF	−1839	11	−24	3	317	3	43	2	185	3	216	487
SF-CASPT2	−2302	74	−97	173	374	161	−465	58	331	62	550	630
SO-CASSCF	−1854	11	−33	3	316	3	36	2	167	3	221	490
SO-CASPT2	−2319	75	−104	168	368	164	−454	51	296	55	580	634

The irreducible spherical tensor ligand-field components of rank k and order m (Bkm) and strength parameters (S) (in cm−1) of YbIII(CH(SiMe3)2)3 determined from the ab initio ground L (SF) and J (SO) manifolds.