(1s 2 2s 2 2p 3 3d 1 ) 3 D P 7+
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 | 2.732690 | 1.07096920 |
| 2 | 3d | 7.369699 | .02222330 |
| 3 | 4d | 3.334893 | -.08163913 |
| 4 | 5d | 24.410105 | -.00005930 |
| 5 | 4d | 42.831908 | .00000566 |
| ORB.ENERGY,a.u. | -3.634800 | ||
| NORM | 1.000000 | < R > | 1.262745 | < R2 > | 1.834883 | < 1/R > | .934087 | < 1/R**2 > | 1.065884 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.737984 | 1.33680094 |
| 2 | 3p | 7.293572 | -.42382361 |
| 3 | 4p | 8.937118 | .08251323 |
| 4 | 5p | 25.610270 | -.00216748 |
| 5 | 4p | 3.662606 | .00974351 |
| 6 | 4p | 32.793021 | -.00116791 |
| 7 | 5p | 3.743272 | -.00588266 |
| 8 | 3p | 2.177576 | .00049410 |
| 9 | 3p | 44.519827 | -.00011260 |
| ORB.ENERGY,a.u. | -12.572000 | ||
| NORM | 1.000000 | < R > | .423367 | < R2 > | .218670 | < 1/R > | 3.013036 | < 1/R**2 > | 12.414743 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.937975 | .40009251 |
| 2 | 2s | 6.367220 | -.85609253 |
| 3 | 3s | 6.062629 | -.28772509 |
| 4 | 4s | 25.019575 | .00200272 |
| 5 | 3s | 14.228175 | .01586127 |
| 6 | 5s | 5.939900 | -.01455407 |
| ORB.ENERGY,a.u. | -12.886000 | ||
| NORM | 1.000000 | < R > | .479420 | < R2 > | .270346 | < 1/R > | 3.050736 | < 1/R**2 > | 37.948250 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.175131 | .93174071 |
| 2 | 1s | 21.909172 | .06641539 |
| 3 | 2s | 12.649663 | .01835168 |
| 4 | 3s | 17.873042 | -.01483561 |
| 5 | 4s | 27.572432 | .00302265 |
| 6 | 5s | 53.703937 | .00008780 |
| 7 | 5s | 10.499705 | .00057800 |
| ORB.ENERGY,a.u. | -86.684000 |
| NORM | 1.000000 | < R > | .103376 | < R2 > | .014341 | < 1/R > | 14.611294 | < 1/R**2 > | 430.319647 |
Total Energy= -309.10980565 a.u.
Kinetic Energy= 309.02571577 a.u.
Potential Energy= -618.13552142 a.u.
Virial Ratio = -2.00027211