Table 1:
Parameters for the optimized orbitals.
| |
|
K VIII |
|
|
Ti XI |
|
| Orbitals |
pj |
 |
Cj |
pj |
|
Cj |
| 3p |
2 |
5.8986206 |
0.4001453 |
2 |
13.0854075 |
0.1046845 |
| |
2 |
11.2074413 |
0.0971636 |
2 |
6.9294436 |
0.4760082 |
| |
3 |
3.3184265 |
-1.1389354 |
3 |
4.3222458 |
-1.1986132 |
| 3d |
3 |
6.7592894 |
0.0801860 |
3 |
8.5673148 |
0.0770588 |
| |
3 |
2.9913336 |
0.9522927 |
3 |
4.0341888 |
0.9507110 |
| 4s |
1 |
15.2000205 |
0.0939256 |
1 |
15.2983070 |
0.1290024 |
| |
2 |
7.0118243 |
-0.1769061 |
2 |
11.2757064 |
-0.0989372 |
| |
2 |
1.8368330 |
-3.3274061 |
2 |
2.5035395 |
-4.4350670 |
| |
3 |
3.2678086 |
3.1927168 |
3 |
4.1167294 |
4.2864968 |
| 4p |
2 |
7.7052228 |
0.1714105 |
2 |
8.8231176 |
0.2983943 |
| |
2 |
1.5705746 |
2.3866439 |
2 |
1.4850941 |
-0.0757807 |
| |
3 |
3.1453231 |
-2.1808499 |
3 |
3.0626329 |
-76.9581643 |
| |
|
|
|
3 |
3.0319666 |
77.3170529 |
| 4d |
3 |
1.6722706 |
1.4733928 |
3 |
2.3154917 |
1.5549609 |
| |
3 |
3.0419079 |
-1.0736863 |
3 |
4.0354790 |
-1.1643178 |
| 4f |
4 |
2.0370563 |
1.000 |
4 |
2.90000 |
1.000 |
Source LaTeX |
All tables |
In the text