(1s 2 2s 2 2p 6 3s 1 3d 1 ) 1 D S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | 1.503176 | 1.39833795 |
| 2 | 4d | 1.596553 | -.58275913 |
| 3 | 3d | 3.017666 | .35227774 |
| 4 | 4d | 3.539912 | -.15898442 |
| 5 | 5d | 6.618938 | -.01084560 |
| 6 | 3d | 8.452013 | .00646188 |
| ORB.ENERGY,a.u. | -1.473600 | ||
| NORM | 1.000000 | < R > | 1.845935 | < R2 > | 3.994504 | < 1/R > | .656599 | < 1/R**2 > | .548103 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.337080 | -.09482891 |
| 2 | 1s | 2.983744 | .04762041 |
| 3 | 1s | 13.007082 | .12811523 |
| 4 | 2s | 5.553545 | -.45382139 |
| 5 | 3s | 2.363600 | .80454779 |
| 6 | 4s | 3.532658 | .34792281 |
| 7 | 5s | 16.823883 | -.00578081 |
| 8 | 4s | 34.096060 | .00017593 |
| 9 | 2s | .897668 | .00245749 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000000 | < R > | 1.466675 | < R2 > | 2.445114 | < 1/R > | .933148 | < 1/R**2 > | 5.161744 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.914294 | .44724261 |
| 2 | 3p | 7.000590 | .48868223 |
| 3 | 5p | 4.853823 | .01036344 |
| 4 | 4p | 5.772825 | .15941925 |
| 5 | 2p | 19.665111 | .00337844 |
| 6 | 5p | 37.665892 | -.00014681 |
| 7 | 3p | 79.339276 | .00000279 |
| 8 | 4p | 2.881014 | .00083140 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .438241 | < R2 > | .238525 | < 1/R > | 2.968675 | < 1/R**2 > | 12.305013 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.927185 | .37085254 |
| 2 | 2s | 6.565067 | -.82938394 |
| 3 | 3s | 5.680147 | -.30252104 |
| 4 | 4s | 26.341207 | .00201032 |
| 5 | 3s | 15.755465 | .00890743 |
| 6 | 2s | 2.715847 | -.01227167 |
| 7 | 4s | 1.431987 | -.00044292 |
| 8 | 5s | 59.806984 | .00001862 |
| 9 | 5s | 1.373396 | .00023766 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .474544 | < R2 > | .267083 | < 1/R > | 3.081601 | < 1/R**2 > | 39.098595 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.602583 | 1.00994493 |
| 2 | 2s | 21.946473 | -.01866863 |
| 3 | 3s | 12.530053 | .01835453 |
| 4 | 3s | 73.384481 | -.00010783 |
| 5 | 4s | 9.982399 | .00183864 |
| 6 | 4s | 54.492467 | -.00036107 |
| 7 | 5s | 13.799638 | -.00440502 |
| 8 | 2s | 120.423873 | -.00000471 |
| 9 | 3s | 2.196850 | .00009948 |
| 10 | 5s | 3.020401 | -.00009082 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097122 | < R2 > | .012677 | < 1/R > | 15.569522 | < 1/R**2 > | 488.958463 |
Total Energy= -392.55576863 a.u.
Kinetic Energy= 392.24879620 a.u.
Potential Energy= -784.80456483 a.u.
Virial Ratio = -2.00078260