(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 F S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3332.
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 | 1.298439 | 1.15913866 |
| 2 | 4d | 1.450947 | -.35141035 |
| 3 | 3d | 2.582647 | .38653861 |
| 4 | 4d | 3.190634 | -.14572151 |
| 5 | 5d | 5.735628 | -.01607350 |
| 6 | 3d | 7.963953 | .00658048 |
| ORB.ENERGY,a.u. | -.708790 | ||
| NORM | 1.000000 | < R > | 2.249212 | < R2 > | 6.010489 | < 1/R > | .546033 | < 1/R**2 > | .384248 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.591946 | .31780014 |
| 2 | 2p | 1.567667 | -.53961010 |
| 3 | 3p | 2.074257 | -.60190569 |
| 4 | 2p | 8.992973 | .08718338 |
| 5 | 3p | 14.544530 | -.00310644 |
| 6 | 4p | 2.102771 | .09999700 |
| 7 | 5p | 1.982553 | -.05925614 |
| 8 | 4p | 32.177399 | -.00010905 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.754923 | < R2 > | 3.566378 | < 1/R > | .757055 | < 1/R**2 > | 1.264344 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.395462 | -.28014606 |
| 2 | 1s | 11.539762 | .18359773 |
| 3 | 1s | 58.606916 | .00009208 |
| 4 | 2s | 5.411519 | -.21048208 |
| 5 | 3s | 2.321162 | .92444818 |
| 6 | 4s | 4.027070 | .15712285 |
| 7 | 3s | 33.924556 | -.00061776 |
| 8 | 5s | 2.129748 | .06167875 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.580920 | < R2 > | 2.861406 | < 1/R > | .855181 | < 1/R**2 > | 4.223749 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.342976 | .00337030 |
| 2 | 2p | 8.913150 | .44653520 |
| 3 | 3p | 6.902589 | .50691955 |
| 4 | 5p | 3.885586 | .00504495 |
| 5 | 4p | 5.526473 | .14861422 |
| 6 | 5p | 30.781491 | -.00022333 |
| 7 | 4p | 34.894807 | -.00017064 |
| 8 | 3p | 10.407029 | .00007544 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440036 | < R2 > | .240814 | < 1/R > | 2.959679 | < 1/R**2 > | 12.240679 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.009876 | .36723638 |
| 2 | 2s | 6.305277 | -.76621062 |
| 3 | 3s | 5.317715 | -.16192813 |
| 4 | 4s | 23.620891 | .00247751 |
| 5 | 2s | 5.340162 | -.19450645 |
| 6 | 3s | 17.864084 | .00547487 |
| 7 | 4s | 3.534497 | -.00195851 |
| 8 | 5s | 45.396237 | .00011550 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474502 | < R2 > | .266917 | < 1/R > | 3.081074 | < 1/R**2 > | 39.082674 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.555103 | 1.01449671 |
| 2 | 2s | 20.542739 | -.02542046 |
| 3 | 3s | 12.096363 | .02044204 |
| 4 | 4s | 16.288250 | -.00018744 |
| 5 | 4s | 31.389668 | .00163519 |
| 6 | 2s | 66.778561 | .00001854 |
| 7 | 5s | 14.519343 | -.00546734 |
| 8 | 3s | 6.587582 | .00045242 |
| 9 | 4s | 3.381233 | -.00001109 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097133 | < R2 > | .012681 | < 1/R > | 15.568312 | < 1/R**2 > | 488.897005 |
Total Energy= -395.71612133 a.u.
Kinetic Energy= 395.78708859 a.u.
Potential Energy= -791.50320992 a.u.
Virial Ratio = -1.99982069