(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 4 F S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4332.
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 | .936460 | 1.13014962 |
| 2 | 4d | 1.055023 | -.41653380 |
| 3 | 3d | 1.961369 | .64034979 |
| 4 | 4d | 2.393091 | -.40257374 |
| 5 | 5d | 2.827503 | .10667536 |
| 6 | 3d | 6.773174 | .01103347 |
| 7 | 5d | 51.223149 | .00000558 |
| ORB.ENERGY,a.u. | -.498220 | ||
| NORM | 1.000000 | < R > | 2.827982 | < R2 > | 9.755613 | < 1/R > | .448304 | < 1/R**2 > | .268569 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.497058 | .30652011 |
| 2 | 2p | 1.385899 | -.78685074 |
| 3 | 3p | 2.186415 | -.34392750 |
| 4 | 2p | 8.833154 | .08822690 |
| 5 | 4p | 2.387627 | .03967082 |
| 6 | 3p | 13.515550 | -.00393649 |
| 7 | 4p | 32.100914 | -.00014611 |
| 8 | 5p | .972836 | -.00096279 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.844117 | < R2 > | 3.967461 | < 1/R > | .720471 | < 1/R**2 > | 1.145378 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.721367 | -.12038032 |
| 2 | 1s | 11.291577 | .20655241 |
| 3 | 1s | 59.336484 | .00009175 |
| 4 | 2s | 5.237756 | -.37854748 |
| 5 | 3s | 2.236966 | .87180340 |
| 6 | 4s | 3.875603 | .16266992 |
| 7 | 5s | 1.995136 | .08045953 |
| 8 | 3s | 32.887208 | -.00070073 |
| 9 | 4s | 93.238317 | -.00000547 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.630112 | < R2 > | 3.057851 | < 1/R > | .828975 | < 1/R**2 > | 3.953960 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.078274 | .43041250 |
| 2 | 3p | 7.049647 | .50698633 |
| 3 | 4p | 5.665158 | .16618487 |
| 4 | 5p | 4.183369 | .00811300 |
| 5 | 2p | 26.887362 | .00119306 |
| 6 | 3p | 27.576148 | .00065918 |
| 7 | 4p | 1.986737 | .00037522 |
| 8 | 5p | 47.751847 | -.00002563 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440458 | < R2 > | .241343 | < 1/R > | 2.957452 | < 1/R**2 > | 12.224474 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998102 | .36733541 |
| 2 | 2s | 6.344200 | -.76584473 |
| 3 | 3s | 5.376310 | -.16500848 |
| 4 | 4s | 25.805989 | .00191370 |
| 5 | 2s | 5.210384 | -.19277592 |
| 6 | 3s | 16.771561 | .00702152 |
| 7 | 4s | 3.560310 | -.00312867 |
| 8 | 5s | 1.537529 | -.00006005 |
| 9 | 5s | 52.697347 | .00001813 |
| 10 | 2s | 85.526254 | .00000134 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475044 | < R2 > | .267604 | < 1/R > | 3.077711 | < 1/R**2 > | 39.004488 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.564068 | 1.01357394 |
| 2 | 2s | 18.164793 | -.01502168 |
| 3 | 3s | 14.034096 | .01728393 |
| 4 | 4s | 62.223346 | -.00036427 |
| 5 | 4s | 6.564361 | .00178757 |
| 6 | 5s | 81.518490 | .00011427 |
| 7 | 5s | 6.892048 | -.00127003 |
| 8 | 2s | 23.715363 | -.00961233 |
| 9 | 2s | 209.367962 | .00000085 |
| 10 | 3s | 3.226820 | .00029443 |
| 11 | 4s | 3.279127 | -.00016847 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097140 | < R2 > | .012683 | < 1/R > | 15.567510 | < 1/R**2 > | 488.858012 |
Total Energy= -396.61386301 a.u.
Kinetic Energy= 396.67693547 a.u.
Potential Energy= -793.29079848 a.u.
Virial Ratio = -1.99984100