(1s 2 2s 2 2p 5 3d 1 ) 1 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | 2.487607 | 1.12731098 |
| 2 | 3d | 6.732813 | .03759494 |
| 3 | 4d | 3.192813 | -.15337435 |
| 4 | 5d | 2.276246 | .01194770 |
| 5 | 4d | 42.630334 | .00001500 |
| 6 | 5d | 9.908567 | -.00089565 |
| ORB.ENERGY,a.u. | -2.833300 | ||
| NORM | 1.000000 | < R > | 1.392961 | < R2 > | 2.247689 | < 1/R > | .855475 | < 1/R**2 > | .908326 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.277410 | 1.21905157 |
| 2 | 3p | 6.144702 | -.30141552 |
| 3 | 2p | 11.929931 | .07918654 |
| 4 | 4p | 14.372351 | .01196741 |
| 5 | 5p | 3.783556 | .00097739 |
| 6 | 5p | 38.041480 | -.00012513 |
| ORB.ENERGY,a.u. | -11.050000 | ||
| NORM | 1.000000 | < R > | .421048 | < R2 > | .218631 | < 1/R > | 3.066433 | < 1/R**2 > | 13.024926 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.854729 | .38288555 |
| 2 | 2s | 6.667060 | -.83828829 |
| 3 | 3s | 5.945570 | -.30438052 |
| 4 | 4s | 17.856323 | .00412056 |
| 5 | 3s | 17.816147 | .00692431 |
| 6 | 5s | 33.401392 | .00096806 |
| 7 | 5s | 5.445403 | -.00486880 |
| 8 | 4s | 40.151021 | .00022786 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463410 | < R2 > | .253648 | < 1/R > | 3.155319 | < 1/R**2 > | 40.837235 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178895 | .92259738 |
| 2 | 1s | 22.236601 | .07365801 |
| 3 | 2s | 9.345016 | .02082721 |
| 4 | 3s | 11.630299 | -.02137850 |
| 5 | 4s | 14.471375 | .01062321 |
| 6 | 5s | 38.521506 | .00077566 |
| 7 | 4s | 88.459935 | -.00003215 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097009 | < R2 > | .012641 | < 1/R > | 15.580837 | < 1/R**2 > | 489.507678 |
Total Energy= -380.14792374 a.u.
Kinetic Energy= 380.11799545 a.u.
Potential Energy= -760.26591919 a.u.
Virial Ratio = -2.00007873