(1s 2 2s 1 3d 1 ) 3 D P 11+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 4.044970 | .99810189 |
| 2 | 3d | 7.482978 | .02303807 |
| 3 | 4d | 13.819534 | -.00217488 |
| 4 | 5d | 4.801033 | -.01558084 |
| 5 | 5d | 16.240171 | .00019875 |
| ORB.ENERGY,a.u. | -8.147200 | ||
| NORM | 1.000000 | < R > | .853034 | < R2 > | .833916 | < 1/R > | 1.372537 | < 1/R**2 > | 2.271107 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.461630 | .41325225 |
| 2 | 2s | 6.291898 | -.80322038 |
| 3 | 3s | 7.899538 | -.29518774 |
| 4 | 5s | 13.892402 | -.02260733 |
| 5 | 4s | 28.518850 | .00321477 |
| 6 | 5s | 40.556263 | -.00060401 |
| ORB.ENERGY,a.u. | -21.228000 | ||
| NORM | 1.000000 | < R > | .439805 | < R2 > | .225809 | < 1/R > | 3.352386 | < 1/R**2 > | 45.322371 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.421962 | .93897317 |
| 2 | 1s | 22.895926 | .04870304 |
| 3 | 2s | 17.479483 | .01654534 |
| 4 | 3s | 10.785075 | .00165788 |
| 5 | 4s | 60.276424 | -.00045681 |
| 6 | 5s | 80.526284 | .00016557 |
| 7 | 5s | 7.040132 | .00009681 |
| ORB.ENERGY,a.u. | -97.975000 |
| NORM | 1.000000 | < R > | .102698 | < R2 > | .014117 | < 1/R > | 14.675125 | < 1/R**2 > | 433.289602 |
Total Energy= -246.61093778 a.u.
Kinetic Energy= 246.28529168 a.u.
Potential Energy= -492.89622946 a.u.
Virial Ratio = -2.00132223