(1s 2 2s 2 2p 1 3p 1 ) 3 D F 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
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 | 3p- electron | |
| 1 | 2p | 2.532030 | .49427637 |
| 2 | 3p | 1.532974 | -1.18161086 |
| 3 | 2p | 6.276178 | .04910553 |
| 4 | 4p | 7.646466 | .01427585 |
| 5 | 5p | 4.422154 | -.03331420 |
| 6 | 3p | 21.912772 | .00003129 |
| ORB.ENERGY,a.u. | -1.128600 | ||
| NORM | 1.000000 | < R > | 2.469755 | < R2 > | 6.949664 | < 1/R > | .537431 | < 1/R**2 > | .604000 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.102099 | .84852116 |
| 2 | 2p | 4.810637 | .15755034 |
| 3 | 2p | 10.281448 | .00844301 |
| 4 | 3p | 5.687854 | -.00576092 |
| 5 | 4p | 2.849881 | .01712264 |
| 6 | 4p | 16.081686 | -.00067011 |
| ORB.ENERGY,a.u. | -3.728400 | ||
| NORM | 1.000000 | < R > | .763394 | < R2 > | .711583 | < 1/R > | 1.673356 | < 1/R**2 > | 3.840788 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.033379 | .30922133 |
| 2 | 2s | 2.931575 | -.79858907 |
| 3 | 3s | 4.488861 | -.28479112 |
| 4 | 4s | 16.052305 | .00326155 |
| 5 | 5s | 8.533091 | -.01828020 |
| 6 | 5s | 6.470323 | .01882355 |
| 7 | 4s | 34.926818 | .00006452 |
| 8 | 4s | 3.420148 | .02881428 |
| 9 | 3s | 1.062409 | -.00026278 |
| ORB.ENERGY,a.u. | -4.533500 | ||
| NORM | 1.000000 | < R > | .848061 | < R2 > | .846566 | < 1/R > | 1.702435 | < 1/R**2 > | 11.752507 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.042469 | .85196465 |
| 2 | 1s | 12.618632 | .14450394 |
| 3 | 1s | 3.491160 | .00123753 |
| 4 | 2s | 10.936122 | .02079501 |
| 5 | 3s | 9.779645 | -.01590469 |
| 6 | 4s | 16.463993 | .00403106 |
| 7 | 5s | 62.229215 | -.00002191 |
| ORB.ENERGY,a.u. | -30.269000 |
| NORM | 1.000000 | < R > | .174897 | < R2 > | .041102 | < 1/R > | 8.655305 | < 1/R**2 > | 151.491510 |
Total Energy= -93.22911270 a.u.
Kinetic Energy= 93.25514956 a.u.
Potential Energy= -186.48426226 a.u.
Virial Ratio = -1.99972080