(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 P S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3142.
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 | .763137 | 1.15374681 |
| 2 | 4d | .804881 | -2.35602740 |
| 3 | 3d | 1.673732 | .71977158 |
| 4 | 4d | 2.043951 | -.36908840 |
| 5 | 5d | 3.485279 | -.02228982 |
| 6 | 5d | .829328 | .29956677 |
| 7 | 3d | 7.704661 | .00618698 |
| 8 | 4d | 6.701366 | .00596179 |
| ORB.ENERGY,a.u. | -.326340 | ||
| NORM | 1.000000 | < R > | 5.877669 | < R2 > | 39.624661 | < 1/R > | .233917 | < 1/R**2 > | .104702 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 8.998127 | .09144867 |
| 2 | 3p | 14.450313 | -.00328106 |
| 3 | 4p | 1.592884 | .09031426 |
| 4 | 5p | 1.706352 | -.02786033 |
| 5 | 4p | 32.037905 | -.00012680 |
| 6 | 2p | 4.606895 | .33072459 |
| 7 | 2p | 1.508600 | -.58026447 |
| 8 | 3p | 2.186760 | -.56861249 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.683404 | < R2 > | 3.263500 | < 1/R > | .790056 | < 1/R**2 > | 1.377020 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.042896 | -.27438519 |
| 2 | 1s | 11.687604 | .17649260 |
| 3 | 1s | 83.413481 | .00003387 |
| 4 | 2s | 5.636100 | -.22691525 |
| 5 | 3s | 2.295043 | .94826806 |
| 6 | 4s | 3.968501 | .19527982 |
| 7 | 3s | 35.089580 | -.00069938 |
| 8 | 5s | 1.717733 | .02179406 |
| 9 | 4s | 1.458894 | -.01785489 |
| 10 | 4s | 98.544544 | -.00001415 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.547273 | < R2 > | 2.730575 | < 1/R > | .874042 | < 1/R**2 > | 4.422648 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.450981 | .00330175 |
| 2 | 2p | 8.914306 | .44644967 |
| 3 | 3p | 6.902600 | .50707318 |
| 4 | 5p | 3.888561 | .00499407 |
| 5 | 4p | 5.529181 | .14863235 |
| 6 | 5p | 30.451715 | -.00021057 |
| 7 | 4p | 34.347012 | -.00017325 |
| 8 | 3p | 1.385068 | .00009092 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440059 | < R2 > | .240824 | < 1/R > | 2.959383 | < 1/R**2 > | 12.237954 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010210 | .36727269 |
| 2 | 2s | 6.305177 | -.76623145 |
| 3 | 3s | 5.325064 | -.16182327 |
| 4 | 4s | 23.764486 | .00247807 |
| 5 | 2s | 5.337939 | -.19451343 |
| 6 | 3s | 17.771258 | .00546923 |
| 7 | 4s | 3.648946 | -.00177637 |
| 8 | 5s | 45.983801 | .00011342 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474393 | < R2 > | .266758 | < 1/R > | 3.081570 | < 1/R**2 > | 39.093172 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554962 | 1.01449875 |
| 2 | 2s | 20.544260 | -.02542180 |
| 3 | 3s | 12.091209 | .02045299 |
| 4 | 4s | 16.246613 | -.00018779 |
| 5 | 4s | 31.379478 | .00163462 |
| 6 | 2s | 67.240995 | .00001820 |
| 7 | 5s | 14.509078 | -.00547336 |
| 8 | 3s | 6.587236 | .00045296 |
| 9 | 4s | 3.577428 | -.00001318 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097134 | < R2 > | .012681 | < 1/R > | 15.568122 | < 1/R**2 > | 488.887401 |
Total Energy= -395.40962886 a.u.
Kinetic Energy= 395.40376642 a.u.
Potential Energy= -790.81339528 a.u.
Virial Ratio = -2.00001483