(1s 2 2s 2 2p 6 4d 1 ) 2 D P 4+
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 | 1.495166 | 1.20134495 |
| 2 | 4d | 1.261851 | -1.72637311 |
| 3 | 3d | 3.599665 | .14467415 |
| 4 | 4d | 4.494959 | -.07728281 |
| 5 | 5d | 8.658543 | -.00303308 |
| 6 | 4d | 32.566636 | .00002542 |
| 7 | 5d | .804411 | .00071180 |
| ORB.ENERGY,a.u. | -.811170 | ||
| NORM | 1.000000 | < R > | 3.993385 | < R2 > | 18.357535 | < 1/R > | .339252 | < 1/R**2 > | .198726 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.149472 | .45598999 |
| 2 | 3p | 6.301949 | .49490060 |
| 3 | 4p | 5.060852 | .15778465 |
| 4 | 5p | 3.129891 | .01149750 |
| 5 | 2p | 17.878975 | .00422067 |
| 6 | 5p | 35.641202 | -.00014789 |
| 7 | 3p | 1.891126 | -.01922005 |
| 8 | 3p | 79.080728 | .00000251 |
| 9 | 5p | 2.197235 | .00676280 |
| ORB.ENERGY,a.u. | -7.355500 | ||
| NORM | 1.000000 | < R > | .478860 | < R2 > | .285331 | < 1/R > | 2.724675 | < 1/R**2 > | 10.403242 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.231293 | .35913217 |
| 2 | 2s | 5.979981 | -.84395784 |
| 3 | 3s | 5.097320 | -.28818259 |
| 4 | 4s | 20.036922 | .00386963 |
| 5 | 3s | 18.147539 | .00505558 |
| 6 | 4s | 1.954421 | -.00061939 |
| 7 | 5s | 39.346519 | .00018351 |
| 8 | 5s | 1.953236 | .00075817 |
| 9 | 3s | 1.224975 | -.00030385 |
| 10 | 2s | 88.869625 | .00000178 |
| ORB.ENERGY,a.u. | -9.481100 | ||
| NORM | 1.000000 | < R > | .513719 | < R2 > | .313101 | < 1/R > | 2.840810 | < 1/R**2 > | 33.244713 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.569736 | 1.01444096 |
| 2 | 2s | 20.412948 | -.02230934 |
| 3 | 3s | 10.638148 | .01916438 |
| 4 | 4s | 57.895442 | -.00050994 |
| 5 | 4s | 10.090460 | .00282642 |
| 6 | 5s | 73.275896 | .00018268 |
| 7 | 5s | 12.501781 | -.00811379 |
| 8 | 2s | 2.600355 | -.00010325 |
| 9 | 2s | 3.121030 | .00022198 |
| 10 | 3s | 117.356805 | -.00001092 |
| ORB.ENERGY,a.u. | -81.507000 |
| NORM | 1.000000 | < R > | .103784 | < R2 > | .014482 | < 1/R > | 14.575519 | < 1/R**2 > | 428.700018 |
Total Energy= -335.18309127 a.u.
Kinetic Energy= 335.18090798 a.u.
Potential Energy= -670.36399925 a.u.
Virial Ratio = -2.00000651