(1s 2 2s 2 2p 5 4d 1 ) 3 F S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3342.
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 | 2.094645 | 1.17068482 |
| 2 | 4d | 1.782488 | -1.72452199 |
| 3 | 3d | 6.446320 | .04336273 |
| 4 | 4d | 4.543326 | .05024453 |
| 5 | 5d | 10.248008 | -.00062674 |
| 6 | 4d | 42.376448 | .00001279 |
| ORB.ENERGY,a.u. | -1.605300 | ||
| NORM | 1.000000 | < R > | 2.826316 | < R2 > | 9.186271 | < 1/R > | .477747 | < 1/R**2 > | .391236 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.361599 | 1.20491535 |
| 2 | 3p | 6.324251 | -.27829185 |
| 3 | 2p | 12.177892 | .07114480 |
| 4 | 4p | 14.630588 | .01214163 |
| 5 | 5p | 2.534104 | -.00033703 |
| 6 | 4p | 3.332777 | .00073172 |
| 7 | 4p | 66.884831 | .00001807 |
| ORB.ENERGY,a.u. | -11.523000 | ||
| NORM | 1.000000 | < R > | .420344 | < R2 > | .217683 | < 1/R > | 3.069361 | < 1/R**2 > | 13.043535 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.886402 | .38183655 |
| 2 | 2s | 6.654738 | -.83810382 |
| 3 | 3s | 5.952124 | -.30393563 |
| 4 | 4s | 18.414200 | .00486354 |
| 5 | 3s | 19.490840 | .00667528 |
| 6 | 5s | 35.154903 | .00041452 |
| 7 | 5s | 5.110440 | -.00369758 |
| 8 | 4s | 3.503343 | .00159413 |
| 9 | 3s | 2.550260 | -.00045558 |
| 10 | 2s | 71.913670 | .00001157 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462825 | < R2 > | .252878 | < 1/R > | 3.158583 | < 1/R**2 > | 40.910904 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178710 | .92259997 |
| 2 | 1s | 22.237139 | .07365733 |
| 3 | 2s | 9.342699 | .02083402 |
| 4 | 3s | 11.627777 | -.02138261 |
| 5 | 4s | 14.469203 | .01062675 |
| 6 | 5s | 38.475589 | .00077222 |
| 7 | 4s | 88.494244 | -.00003288 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097010 | < R2 > | .012641 | < 1/R > | 15.580669 | < 1/R**2 > | 489.499281 |
Total Energy= -378.88344433 a.u.
Kinetic Energy= 378.88976901 a.u.
Potential Energy= -757.77321334 a.u.
Virial Ratio = -1.99998331