Table 3.
Excitation | Energy (cm−1) | Dxx (cm−1) | Dyy (cm−1) | Dzz (cm−1) | Directiond | D d (cm−1) | E/D d |
---|---|---|---|---|---|---|---|
xy→xz | 1,038 (2,720)a | 2.14 | 2.68 | −4.82 | z (x) | −7.22 | 0.04 |
xy→yz | 2,201 (3,496) | −2.98 | 2.03 | 0.95 | x (y) | −4.47 | 0.12 |
xy→z2 | 6,506 (8,739) | −0.31 | 0.18 | 0.13 | x (none) | −0.47 | 0.06 |
xy→x2-y2 | 9,275 (13,334) | 1.21 | 0.08 | −1.29 | z (z) | −1.94 | 0.29 |
Totalb | 0.06 | 4.97 | −5.03 | z | −7.55 | 0.33 | |
Totalc | 0.53 | 5.13 | −5.66 | z | −8.50 | 0.27 |
In parentheses: TD-DFT excitation energies obtained with B3LYP/6-311G. (Shown in Figure S7.)
Sums of Dii for lowest four transitions, all spin S = 2 conserving, listed in table, and implied D and E/D. The principal axes of the four contributions are assumed to be collinear.
Final totals including all S = 0, 1, 2 contributions.
Rows 1–4 list the D and E/D values associated with levels at Δdi such that E/D is confined to 0 ≤ E/D ≤ 1/3. The direction of the largest component of Dii is given in the 6th column. In parentheses: the direction predicted by the model of Figure 6 with the commonly used spin–orbit coupling operator for the transition indicated.