(1s 2 2s 2 2p 5 5p 1 ) 3 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3251.
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 | 5p- electron | |
| 1 | 2p | 4.471125 | .18409278 |
| 2 | 3p | 2.046723 | -1.76046237 |
| 3 | 4p | 1.731299 | 3.83920101 |
| 4 | 5p | 1.490910 | -2.86680852 |
| 5 | 2p | 9.245506 | .04777083 |
| 6 | 5p | 14.091651 | .00243796 |
| 7 | 4p | 33.392439 | -.00016030 |
| 8 | 4p | 1.024150 | .01674366 |
| ORB.ENERGY,a.u. | -1.132800 | ||
| NORM | .999998 | < R > | 4.511028 | < R2 > | 22.879022 | < 1/R > | .318676 | < 1/R**2 > | .381193 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.373320 | 1.20170538 |
| 2 | 3p | 6.332370 | -.27399072 |
| 3 | 2p | 12.212887 | .07022756 |
| 4 | 4p | 14.773597 | .01183663 |
| 5 | 3p | 42.378709 | .00004252 |
| 6 | 5p | 5.165790 | .00067697 |
| 7 | 4p | .509427 | .00049974 |
| 8 | 5p | .508193 | -.00041280 |
| ORB.ENERGY,a.u. | -11.711000 | ||
| NORM | 1.000000 | < R > | .420017 | < R2 > | .217281 | < 1/R > | 3.070897 | < 1/R**2 > | 13.053606 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.895792 | .38152935 |
| 2 | 2s | 6.650562 | -.83770954 |
| 3 | 3s | 5.964523 | -.30366984 |
| 4 | 4s | 18.367663 | .00482595 |
| 5 | 3s | 19.561996 | .00672143 |
| 6 | 5s | 34.839563 | .00040435 |
| 7 | 5s | 5.075237 | -.00391152 |
| 8 | 4s | 3.428804 | .00188104 |
| 9 | 3s | 2.245307 | -.00052046 |
| 10 | 2s | 68.333311 | .00001475 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462646 | < R2 > | .252643 | < 1/R > | 3.159562 | < 1/R**2 > | 40.933336 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178339 | .92259895 |
| 2 | 1s | 22.236295 | .07366184 |
| 3 | 2s | 9.330977 | .02086324 |
| 4 | 3s | 11.618859 | -.02139868 |
| 5 | 4s | 14.466728 | .01063266 |
| 6 | 5s | 38.181117 | .00076626 |
| 7 | 4s | 89.234507 | -.00003616 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097015 | < R2 > | .012643 | < 1/R > | 15.580139 | < 1/R**2 > | 489.472832 |
Total Energy= -378.41287389 a.u.
Kinetic Energy= 378.41666311 a.u.
Potential Energy= -756.82953699 a.u.
Virial Ratio = -1.99998999