Table 1.
Selected computed DFT, NBO, and QTAIM data for Zr2, Zr3−, U3−, and Th3−.
| Bond lengths and indices | MDC atomic charges | NBO σ‐component[f] | NBO π‐component[f] | QTAIM parameters[g] | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Entry[a] | M‐P[b] | BI[c] | qM [d] | q P [e] | %M | %P | M s:p:d:f | %M | %P | M s:p:d:f | ρ(r) | ∇2 ρ(r) | H(r) | ϵ(r) |
| Zr2 | 2.739 | 0.83 | 1.50 | −0.22 | 10 | 90 | 15:0:85:0 | – | – | – | 0.05 | 0.05 | −0.01 | 0.06 |
| Zr3‐ | 2.473 | 1.48 | 1.24 | −0.51 | 22 | 78 | 18:0:82:0 | 29 | 71 | 0:0:100:0 | 0.08 | 0.08 | −0.03 | 0.27 |
| U3‐ | 2.621 | 1.92 | 2.32 | −1.16 | 24 | 76 | 0:0:20:80 | 28 | 72 | 0:1:30:69 | 0.08 | 0.07 | −0.03 | 0.20 |
| Th3‐ | 2.709 | 1.67 | 2.24 | −0.91 | 12 | 88 | 4:0:44:52 | 14 | 86 | 0:1:54:45 | 0.07 | 0.06 | −0.02 | 0.40 |
[a] All molecular geometries optimized without symmetry constraints at the LDA VWN BP TZP/ZORA level. [b] Calculated M−P distances (Å). [c] Mayer bond indices. [d] MDC‐q charges on metal atoms. [e] MDC‐q charges on phosphorus atoms. [f] Natural Bond Orbital (NBO) analyses. [g] QTAIM (atoms in molecules) topological electron density [ρ(r)], Laplacian [∇2 ρ(r)], electronic energy density [H(r)], and ellipticity [ϵ(r)] bond‐critical‐point data.