(1s 2 2s 2 2p 5 5d 1 ) 3 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 1.879453 | 1.26535240 |
| 2 | 4d | 1.492013 | -4.24934092 |
| 3 | 5d | 1.407700 | 3.71298330 |
| 4 | 3d | 4.241705 | .07385409 |
| 5 | 5d | 6.253382 | -.01880261 |
| 6 | 4d | 11.681782 | .00368140 |
| 7 | 5d | 1.223803 | -.05144615 |
| 8 | 3d | 16.088205 | .00062693 |
| ORB.ENERGY,a.u. | -1.010500 | ||
| NORM | 1.000003 | < R > | 4.753213 | < R2 > | 25.705217 | < 1/R > | .297670 | < 1/R**2 > | .192527 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.372287 | 1.20234402 |
| 2 | 3p | 6.338224 | -.27476694 |
| 3 | 2p | 12.210039 | .07042070 |
| 4 | 4p | 14.689905 | .01207162 |
| 5 | 5p | 84.218991 | .00001449 |
| 6 | 5p | 4.425482 | .00037999 |
| ORB.ENERGY,a.u. | -11.702000 | ||
| NORM | 1.000000 | < R > | .420013 | < R2 > | .217285 | < 1/R > | 3.071055 | < 1/R**2 > | 13.055322 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.891819 | .38174768 |
| 2 | 2s | 6.652790 | -.83759177 |
| 3 | 3s | 5.964507 | -.30385684 |
| 4 | 4s | 18.431866 | .00471110 |
| 5 | 3s | 19.474753 | .00666556 |
| 6 | 5s | 34.948946 | .00042350 |
| 7 | 5s | 5.204497 | -.00381424 |
| 8 | 4s | 3.657909 | .00157494 |
| 9 | 3s | 2.480857 | -.00039896 |
| 10 | 2s | 72.763021 | .00001132 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462610 | < R2 > | .252608 | < 1/R > | 3.159891 | < 1/R**2 > | 40.941418 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178710 | .92259643 |
| 2 | 1s | 22.236054 | .07366065 |
| 3 | 2s | 9.339789 | .02084214 |
| 4 | 3s | 11.625792 | -.02138617 |
| 5 | 4s | 14.469200 | .01062723 |
| 6 | 5s | 38.384135 | .00077134 |
| 7 | 4s | 88.780213 | -.00003413 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097011 | < R2 > | .012641 | < 1/R > | 15.580565 | < 1/R**2 > | 489.494010 |
Total Energy= -378.30070105 a.u.
Kinetic Energy= 378.29486517 a.u.
Potential Energy= -756.59556622 a.u.
Virial Ratio = -2.00001543