(1s 2 2s 2 2p 3 4d 1 ) 3 D O 0
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 | .273518 | 1.58291495 |
| 2 | 4d | .247879 | -2.06422686 |
| 3 | 3d | 2.292653 | .00155530 |
| 4 | 5d | .667957 | -.00604832 |
| 5 | 4d | 6.633991 | .00006873 |
| ORB.ENERGY,a.u. | -.031278 | ||
| NORM | 1.000002 | < R > | 20.972020 | < R2 > | 502.832702 | < 1/R > | .062680 | < 1/R**2 > | .006320 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.018472 | .72067218 |
| 2 | 2p | 3.529440 | .28849539 |
| 3 | 2p | 7.594548 | .02036269 |
| 4 | 3p | 1.181644 | -.00406366 |
| 5 | 4p | 1.752683 | .03158565 |
| 6 | 5p | 9.674986 | .00385452 |
| ORB.ENERGY,a.u. | -1.173200 | ||
| NORM | 1.000000 | < R > | 1.077845 | < R2 > | 1.460107 | < 1/R > | 1.225697 | < 1/R**2 > | 2.140139 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.734740 | .29210412 |
| 2 | 2s | 2.837691 | -.83234215 |
| 3 | 3s | 2.161131 | -.30062990 |
| 4 | 3s | 9.207075 | .01515549 |
| 5 | 4s | 9.522363 | .00778608 |
| 6 | 5s | 2.177959 | .03224889 |
| 7 | 5s | 36.861535 | -.00005432 |
| 8 | 4s | 1.585591 | -.01440074 |
| 9 | 3s | 1.033274 | .00275520 |
| 10 | 2s | 52.068973 | .00000620 |
| ORB.ENERGY,a.u. | -.991290 | ||
| NORM | 1.000000 | < R > | 1.089313 | < R2 > | 1.421351 | < 1/R > | 1.319800 | < 1/R**2 > | 7.126635 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.128494 | .84554323 |
| 2 | 1s | 10.485405 | .16168387 |
| 3 | 2s | 6.674621 | -.00600980 |
| 4 | 3s | 4.703991 | .00356317 |
| 5 | 4s | 15.331213 | .00444248 |
| 6 | 5s | 2.450085 | .00009811 |
| ORB.ENERGY,a.u. | -19.982000 |
| NORM | 1.000000 | < R > | .198487 | < R2 > | .053072 | < 1/R > | 7.644326 | < 1/R**2 > | 118.430928 |
Total Energy= -74.40440474 a.u.
Kinetic Energy= 74.40387779 a.u.
Potential Energy= -148.80828253 a.u.
Virial Ratio = -2.00000708