(1s 2 2s 2 2p 5 4d 1 ) 3 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 4d- electron | |
| 1 | 3d | 2.053288 | 1.24435478 |
| 2 | 4d | 1.770845 | -1.78300875 |
| 3 | 3d | 6.667875 | .03655509 |
| 4 | 4d | 4.645672 | .04083370 |
| 5 | 5d | 7.143644 | .00065484 |
| 6 | 4d | 47.406503 | .00000660 |
| ORB.ENERGY,a.u. | -1.587600 | ||
| NORM | 1.000001 | < R > | 2.858997 | < R2 > | 9.400468 | < 1/R > | .471928 | < 1/R**2 > | .380357 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.361813 | 1.20518510 |
| 2 | 3p | 6.321825 | -.27854475 |
| 3 | 2p | 12.183646 | .07106172 |
| 4 | 4p | 14.647468 | .01214196 |
| 5 | 5p | 2.759199 | -.00055313 |
| 6 | 4p | 3.139390 | .00097078 |
| 7 | 4p | 65.706602 | .00001878 |
| ORB.ENERGY,a.u. | -11.505000 | ||
| NORM | 1.000000 | < R > | .420270 | < R2 > | .217603 | < 1/R > | 3.069819 | < 1/R**2 > | 13.046985 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.890054 | .38168231 |
| 2 | 2s | 6.652573 | -.83763868 |
| 3 | 3s | 5.958346 | -.30367542 |
| 4 | 4s | 18.580724 | .00462415 |
| 5 | 3s | 19.380490 | .00668924 |
| 6 | 5s | 35.577747 | .00039305 |
| 7 | 5s | 5.193347 | -.00400683 |
| 8 | 4s | 3.504933 | .00149442 |
| 9 | 3s | 2.531475 | -.00042081 |
| 10 | 2s | 72.106533 | .00001094 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462815 | < R2 > | .252867 | < 1/R > | 3.158647 | < 1/R**2 > | 40.912497 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178710 | .92259885 |
| 2 | 1s | 22.236868 | .07365814 |
| 3 | 2s | 9.341664 | .02083728 |
| 4 | 3s | 11.626708 | -.02138454 |
| 5 | 4s | 14.468883 | .01062745 |
| 6 | 5s | 38.457422 | .00077160 |
| 7 | 4s | 88.515315 | -.00003324 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097011 | < R2 > | .012641 | < 1/R > | 15.580638 | < 1/R**2 > | 489.497733 |
Total Energy= -378.88350052 a.u.
Kinetic Energy= 378.87206900 a.u.
Potential Energy= -757.75556951 a.u.
Virial Ratio = -2.00003017