(1s 2 2s 2 3d 1 ) 2 D Cl 12+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3d- electron | |
| 1 | 3d | 4.408245 | .96202510 |
| 2 | 3d | 6.869897 | .06585430 |
| 3 | 4d | 8.134655 | -.02135436 |
| 4 | 5d | 25.550762 | -.00034669 |
| 5 | 4d | 3.653652 | .00118274 |
| ORB.ENERGY,a.u. | -9.604900 | ||
| NORM | 1.000000 | < R > | .780919 | < R2 > | .699915 | < 1/R > | 1.502595 | < 1/R**2 > | 2.730717 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.208862 | .40667930 |
| 2 | 2s | 6.999439 | -.81200220 |
| 3 | 3s | 9.076038 | -.28779724 |
| 4 | 5s | 17.229039 | -.01581688 |
| 5 | 4s | 35.281584 | .00148212 |
| 6 | 5s | 54.772572 | -.00019562 |
| 7 | 5s | 4.758663 | .00012473 |
| ORB.ENERGY,a.u. | -25.913000 | ||
| NORM | 1.000000 | < R > | .390019 | < R2 > | .177773 | < 1/R > | 3.775831 | < 1/R**2 > | 57.445388 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.136718 | .93937819 |
| 2 | 1s | 25.732688 | .05942369 |
| 3 | 2s | 17.689497 | .01969945 |
| 4 | 3s | 19.822541 | -.01659489 |
| 5 | 5s | 39.281540 | .00087551 |
| 6 | 4s | 90.247868 | -.00004451 |
| 7 | 5s | 20.575788 | -.00095884 |
| ORB.ENERGY,a.u. | -126.560000 |
| NORM | 1.000000 | < R > | .090355 | < R2 > | .010922 | < 1/R > | 16.670183 | < 1/R**2 > | 558.730508 |
Total Energy= -344.97059211 a.u.
Kinetic Energy= 344.95933899 a.u.
Potential Energy= -689.92993111 a.u.
Virial Ratio = -2.00003262