(1s 2 2s 2 2p 5 5d 1 ) 3 P S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3152.
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 | 5d- electron | |
| 1 | 3d | 1.985892 | 1.06870370 |
| 2 | 4d | 1.494496 | -4.02220264 |
| 3 | 5d | 1.421514 | 3.67313285 |
| 4 | 3d | 4.268318 | .08573027 |
| 5 | 5d | 6.338186 | -.01903415 |
| 6 | 4d | 11.757399 | .00331542 |
| 7 | 5d | 1.227350 | -.04332062 |
| 8 | 3d | 16.186447 | .00059491 |
| ORB.ENERGY,a.u. | -1.023800 | ||
| NORM | 1.000001 | < R > | 4.690693 | < R2 > | 25.026634 | < 1/R > | .301711 | < 1/R**2 > | .199104 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.372384 | 1.20213279 |
| 2 | 3p | 6.339952 | -.27449909 |
| 3 | 2p | 12.210082 | .07040926 |
| 4 | 4p | 14.691324 | .01207445 |
| 5 | 5p | 84.094677 | .00001455 |
| 6 | 5p | 4.362088 | .00035889 |
| ORB.ENERGY,a.u. | -11.715000 | ||
| NORM | 1.000000 | < R > | .420059 | < R2 > | .217333 | < 1/R > | 3.070754 | < 1/R**2 > | 13.053007 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.883490 | .38211291 |
| 2 | 2s | 6.655097 | -.83811601 |
| 3 | 3s | 5.961734 | -.30383077 |
| 4 | 4s | 18.217154 | .00468689 |
| 5 | 3s | 19.275035 | .00668880 |
| 6 | 5s | 34.806295 | .00050673 |
| 7 | 5s | 5.316036 | -.00356575 |
| 8 | 4s | 3.807783 | .00128791 |
| 9 | 3s | 2.716611 | -.00033667 |
| 10 | 2s | 86.520947 | .00000615 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462614 | < R2 > | .252613 | < 1/R > | 3.159858 | < 1/R**2 > | 40.940548 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178710 | .92259701 |
| 2 | 1s | 22.236325 | .07365979 |
| 3 | 2s | 9.340544 | .02084082 |
| 4 | 3s | 11.626324 | -.02138522 |
| 5 | 4s | 14.469239 | .01062683 |
| 6 | 5s | 38.404141 | .00077157 |
| 7 | 4s | 88.729355 | -.00003383 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097011 | < R2 > | .012641 | < 1/R > | 15.580586 | < 1/R**2 > | 489.495051 |
Total Energy= -378.30059523 a.u.
Kinetic Energy= 378.30820581 a.u.
Potential Energy= -756.60880104 a.u.
Virial Ratio = -1.99997988