(1s 2 2s 2 2p 3 4d 1 ) 3 D P 7+
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 | 2.237204 | 1.44476320 |
| 2 | 4d | 2.010495 | -1.96651982 |
| 3 | 3d | 7.223063 | .02250219 |
| 4 | 4d | 4.944855 | .02517208 |
| 5 | 5d | 23.773724 | -.00008456 |
| ORB.ENERGY,a.u. | -2.040600 | ||
| NORM | 1.000000 | < R > | 2.555606 | < R2 > | 7.492379 | < 1/R > | .521692 | < 1/R**2 > | .451463 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.743437 | 1.33404787 |
| 2 | 3p | 7.299388 | -.41979307 |
| 3 | 4p | 8.911372 | .08164492 |
| 4 | 5p | 25.444712 | -.00230088 |
| 5 | 4p | 3.781658 | .00866645 |
| 6 | 4p | 33.031883 | -.00122021 |
| 7 | 5p | 3.948527 | -.00459954 |
| 8 | 3p | 1.759911 | .00013778 |
| 9 | 3p | 47.059117 | -.00010066 |
| ORB.ENERGY,a.u. | -13.102000 | ||
| NORM | 1.000000 | < R > | .423170 | < R2 > | .218417 | < 1/R > | 3.013864 | < 1/R**2 > | 12.419769 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.938659 | .40071725 |
| 2 | 2s | 6.369140 | -.85674268 |
| 3 | 3s | 6.080972 | -.28768048 |
| 4 | 4s | 25.127563 | .00199434 |
| 5 | 3s | 14.195058 | .01604070 |
| 6 | 5s | 6.185825 | -.01310527 |
| ORB.ENERGY,a.u. | -12.886000 | ||
| NORM | 1.000000 | < R > | .478484 | < R2 > | .269119 | < 1/R > | 3.056002 | < 1/R**2 > | 38.065074 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.175131 | .93173952 |
| 2 | 1s | 21.908316 | .06641790 |
| 3 | 2s | 12.644907 | .01835429 |
| 4 | 3s | 17.874914 | -.01483453 |
| 5 | 4s | 27.579864 | .00302274 |
| 6 | 5s | 53.513168 | .00008877 |
| 7 | 5s | 10.471872 | .00056819 |
| ORB.ENERGY,a.u. | -86.684000 |
| NORM | 1.000000 | < R > | .103377 | < R2 > | .014341 | < 1/R > | 14.611250 | < 1/R**2 > | 430.317293 |
Total Energy= -307.46729213 a.u.
Kinetic Energy= 307.43141620 a.u.
Potential Energy= -614.89870833 a.u.
Virial Ratio = -2.00011670