(1s 2 2s 2 2p 3 4d 1 ) 5 D F +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5242.
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 | .631023 | 1.18140017 |
| 2 | 4d | .492879 | -1.61707988 |
| 3 | 3d | 2.335259 | .02511611 |
| 4 | 5d | 1.123945 | -.05926162 |
| 5 | 4d | 5.850193 | .00453146 |
| 6 | 5d | 7.669111 | -.00196156 |
| 7 | 5d | .425472 | .02164211 |
| 8 | 4d | 24.036750 | .00002555 |
| ORB.ENERGY,a.u. | -.128600 | ||
| NORM | .999998 | < R > | 10.088707 | < R2 > | 117.144417 | < 1/R > | .134222 | < 1/R**2 > | .031198 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.523881 | .74731799 |
| 2 | 2p | 4.241805 | .25931244 |
| 3 | 2p | 8.752204 | .01848763 |
| 4 | 3p | 2.482154 | -.00215502 |
| 5 | 4p | 2.284853 | .02282803 |
| 6 | 5p | 11.032436 | .00334457 |
| ORB.ENERGY,a.u. | -2.121300 | ||
| NORM | 1.000000 | < R > | .878948 | < R2 > | .961556 | < 1/R > | 1.486209 | < 1/R**2 > | 3.106851 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.551593 | .31132538 |
| 2 | 2s | 3.282395 | -.83400705 |
| 3 | 3s | 2.751364 | -.26923848 |
| 4 | 4s | 11.480162 | .00840345 |
| 5 | 3s | 11.657106 | .00785929 |
| 6 | 5s | 7.549562 | -.00650759 |
| 7 | 5s | 44.840981 | -.00005279 |
| 8 | 3s | 1.171683 | -.00025296 |
| 9 | 4s | 58.394664 | -.00000488 |
| ORB.ENERGY,a.u. | -1.920100 | ||
| NORM | 1.000000 | < R > | .920856 | < R2 > | 1.009383 | < 1/R > | 1.565421 | < 1/R**2 > | 10.027344 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.100960 | .85268257 |
| 2 | 1s | 11.762782 | .15392257 |
| 3 | 2s | 7.667622 | -.00573308 |
| 4 | 3s | 5.602551 | .00380375 |
| 5 | 4s | 17.283425 | .00386795 |
| 6 | 5s | 68.229431 | -.00000529 |
| 7 | 5s | 3.053078 | .00009277 |
| ORB.ENERGY,a.u. | -26.471000 |
| NORM | 1.000000 | < R > | .175511 | < R2 > | .041466 | < 1/R > | 8.636963 | < 1/R**2 > | 151.004977 |
Total Energy= -97.73705129 a.u.
Kinetic Energy= 97.73756948 a.u.
Potential Energy= -195.47462077 a.u.
Virial Ratio = -1.99999470