(1s 2 2s 1 4d 1 ) 3 D C 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 4d- electron | |
| 1 | 3d | .914749 | 1.15886704 |
| 2 | 4d | .742414 | -1.67211395 |
| 3 | 5d | 2.593059 | .00961587 |
| 4 | 3d | 2.490058 | .02393721 |
| 5 | 5d | .629393 | .01896558 |
| 6 | 4d | 5.386300 | -.00128140 |
| ORB.ENERGY,a.u. | -.289410 | ||
| NORM | .999999 | < R > | 6.759773 | < R2 > | 52.364785 | < 1/R > | .196665 | < 1/R**2 > | .063890 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.096490 | .32331728 |
| 2 | 2s | 2.150573 | -.86862526 |
| 3 | 3s | 2.658664 | -.22885973 |
| 4 | 4s | 6.302770 | .02157215 |
| 5 | 3s | 6.700501 | .02834969 |
| 6 | 5s | 2.068758 | -.01192661 |
| 7 | 4s | 1.533119 | .00630374 |
| 8 | 5s | 26.639034 | -.00012373 |
| 9 | 2s | 47.700193 | .00000663 |
| ORB.ENERGY,a.u. | -2.155000 | ||
| NORM | 1.000000 | < R > | 1.285066 | < R2 > | 1.928496 | < 1/R > | 1.112363 | < 1/R**2 > | 4.981684 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.280636 | .88485931 |
| 2 | 1s | 8.630723 | .12359493 |
| 3 | 2s | 4.516715 | .02021780 |
| 4 | 3s | 6.685392 | -.02294601 |
| 5 | 4s | 11.082023 | .00567908 |
| 6 | 5s | 6.437952 | -.00642474 |
| 7 | 5s | 44.495907 | -.00001812 |
| 8 | 4s | 2.697623 | .00054757 |
| ORB.ENERGY,a.u. | -12.472000 |
| NORM | 1.000000 | < R > | .267334 | < R2 > | .096218 | < 1/R > | 5.679355 | < 1/R**2 > | 65.501055 |
Total Energy= -35.03671670 a.u.
Kinetic Energy= 35.01547294 a.u.
Potential Energy= -70.05218963 a.u.
Virial Ratio = -2.00060670