(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 D P 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | .435038 | .38905548 |
| 2 | 4d | .236303 | -1.62686070 |
| 3 | 3d | .591336 | .41443347 |
| 4 | 4d | 1.225556 | -.12418103 |
| 5 | 5d | .902567 | -.26657692 |
| 6 | 5d | .397690 | .82514701 |
| 7 | 3d | 4.112152 | .00131761 |
| 8 | 5d | 18.175378 | .00004083 |
| ORB.ENERGY,a.u. | -.157350 | ||
| NORM | .999998 | < R > | 21.637822 | < R2 > | 534.942658 | < 1/R > | .060635 | < 1/R**2 > | .005951 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.102992 | .26502892 |
| 2 | 2p | 1.080239 | -.87855809 |
| 3 | 3p | 1.982699 | -.29156529 |
| 4 | 2p | 8.138726 | .08497657 |
| 5 | 4p | 1.211222 | .12211099 |
| 6 | 3p | 12.502057 | -.00430524 |
| 7 | 4p | 30.224909 | -.00012992 |
| ORB.ENERGY,a.u. | -.495490 | ||
| NORM | 1.000000 | < R > | 2.129824 | < R2 > | 5.286418 | < 1/R > | .619079 | < 1/R**2 > | .844764 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.352215 | -.17728315 |
| 2 | 1s | 10.701832 | .17033080 |
| 3 | 1s | 41.207978 | .00023332 |
| 4 | 2s | 4.747517 | -.24279131 |
| 5 | 3s | 1.913821 | .83942594 |
| 6 | 4s | 3.412017 | .19445407 |
| 7 | 3s | 29.271542 | -.00058313 |
| 8 | 5s | 1.725321 | .06456461 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.847935 | < R2 > | 3.935367 | < 1/R > | .725022 | < 1/R**2 > | 2.969838 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.372542 | .42811105 |
| 2 | 3p | 6.500483 | .49499957 |
| 3 | 2p | 20.148092 | .00249409 |
| 4 | 4p | 5.240230 | .18069646 |
| 5 | 5p | 4.032998 | .01286772 |
| 6 | 3p | 38.485410 | .00006505 |
| 7 | 4p | 82.066775 | -.00000233 |
| 8 | 3p | 1.596212 | .00090684 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483355 | < R2 > | .291765 | < 1/R > | 2.706613 | < 1/R**2 > | 10.286523 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.194558 | .35988249 |
| 2 | 2s | 5.437903 | -.77666826 |
| 3 | 3s | 4.856805 | -.17146521 |
| 4 | 4s | 23.630772 | .00226656 |
| 5 | 2s | 6.760218 | -.17609759 |
| 6 | 3s | 15.375170 | .00817247 |
| 7 | 5s | 4.030890 | -.00308835 |
| 8 | 4s | 1.916579 | -.00025063 |
| 9 | 5s | 48.181192 | .00005437 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515314 | < R2 > | .315437 | < 1/R > | 2.833486 | < 1/R**2 > | 33.094941 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 18.411372 | -.00021567 |
| 2 | 1s | 14.570410 | 1.01425885 |
| 3 | 2s | 21.105403 | -.02188138 |
| 4 | 3s | 11.321551 | .01689844 |
| 5 | 4s | 20.111413 | -.00094964 |
| 6 | 5s | 17.686455 | .00342821 |
| 7 | 5s | 62.469873 | -.00003186 |
| 8 | 4s | 12.074605 | -.00660207 |
| 9 | 2s | 54.221742 | .00013073 |
| 10 | 3s | 7.509554 | .00141305 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573870 | < 1/R**2 > | 428.620675 |
Total Energy= -340.38221932 a.u.
Kinetic Energy= 340.38015914 a.u.
Potential Energy= -680.76237846 a.u.
Virial Ratio = -2.00000605