Table 1 One-body density matrix \({\rho }_{n{n}^{{\prime} }}\) among the essential W orbitals n in various stable ionic configurations
\({\rho }_{n{n}^{{\prime} }}\) | Td OP2 | \({\rho }_{n{n}^{{\prime} }}\) | 1T OP2 | 1T LS4 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
U | ag | e″g1 | e″g2 | U | ag | e″g1 | e″g2 | ag | e″g1 | e″g2 |
0.54 | −0.03 | 0.00 | 0.45 | −0.01 | 0.00 | 0.46 | −0.01 | 0.00 | ||
3 | −0.03 | 0.38 | 0.00 | 8 | −0.01 | 0.58 | 0.00 | −0.01 | 0.57 | 0.00 |
0.00 | 0.00 | 0.57 | 0.00 | 0.00 | 0.53 | 0.00 | 0.00 | 0.53 | ||
0.20 | 0.03 | 0.00 | 0.12 | −0.08 | 0.00 | 0.09 | −0.00 | 0.00 | ||
20 | 0.03 | 0.18 | 0.00 | 20 | −0.08 | 0.98 | 0.00 | −0.00 | 0.81 | 0.00 |
0.00 | 0.00 | 0.96 | 0.00 | 0.00 | 0.15 | 0.00 | 0.00 | 0.80 | ||
