(1s 2 2s 2 2p 5 3d 1 ) 3 D Ne 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 3d- electron | |
| 1 | 3d | .330350 | 1.00464577 |
| 2 | 3d | 3.202730 | .00185457 |
| 3 | 4d | 2.145265 | .00260164 |
| 4 | 5d | .332938 | -.00627554 |
| ORB.ENERGY,a.u. | -.055231 | ||
| NORM | 1.000000 | < R > | 10.560173 | < R2 > | 127.449119 | < 1/R > | .110577 | < 1/R**2 > | .014737 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.700953 | .13365872 |
| 2 | 2p | 2.560800 | .59399806 |
| 3 | 2p | 4.492685 | .30274623 |
| 4 | 2p | 10.282568 | .01866015 |
| 5 | 4p | 2.288404 | .03244789 |
| 6 | 4p | 10.370992 | .01358683 |
| 7 | 3p | 1.678065 | -.01920375 |
| 8 | 3p | 13.879238 | .00256557 |
| ORB.ENERGY,a.u. | -1.269300 | ||
| NORM | 1.000000 | < R > | .875883 | < R2 > | .982054 | < 1/R > | 1.536900 | < 1/R**2 > | 3.420231 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.392062 | .30277305 |
| 2 | 2s | 3.731090 | -.78587257 |
| 3 | 3s | 2.883451 | -.34030637 |
| 4 | 4s | 13.340801 | .01500331 |
| 5 | 3s | 23.267276 | .00184729 |
| 6 | 5s | 1.809977 | -.01484670 |
| 7 | 5s | 24.777573 | .00164858 |
| 8 | 4s | 1.446508 | .01873162 |
| 9 | 3s | 1.068996 | -.00574082 |
| 10 | 2s | 52.115392 | .00003365 |
| ORB.ENERGY,a.u. | -1.686480 | ||
| NORM | 1.000000 | < R > | .860293 | < R2 > | .890319 | < 1/R > | 1.685593 | < 1/R**2 > | 11.736090 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 9.243257 | .92167326 |
| 2 | 1s | 14.455987 | .08156498 |
| 3 | 2s | 5.579194 | .00868017 |
| 4 | 3s | 13.464988 | -.00701061 |
| 5 | 4s | 19.902337 | .00352133 |
| 6 | 5s | 29.532822 | -.00008833 |
| 7 | 5s | 3.702319 | .00024175 |
| ORB.ENERGY,a.u. | -31.822000 |
| NORM | 1.000000 | < R > | .157571 | < R2 > | .033436 | < 1/R > | 9.620051 | < 1/R**2 > | 187.253801 |
Total Energy= -127.87434582 a.u.
Kinetic Energy= 127.87304164 a.u.
Potential Energy= -255.74738746 a.u.
Virial Ratio = -2.00001020