(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 1 F S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1332.
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 | 1.052376 | 1.09070679 |
| 2 | 4d | 1.296289 | -.17083402 |
| 3 | 3d | 2.660089 | .26342858 |
| 4 | 4d | 2.995405 | -.10310926 |
| 5 | 5d | 5.490281 | -.01290794 |
| 6 | 3d | 8.271899 | .00424330 |
| 7 | 5d | 28.237119 | -.00003159 |
| ORB.ENERGY,a.u. | -.519560 | ||
| NORM | 1.000000 | < R > | 3.056050 | < R2 > | 11.118729 | < 1/R > | .409833 | < 1/R**2 > | .227052 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.515069 | .34050036 |
| 2 | 2p | 1.627253 | -.53372904 |
| 3 | 3p | 2.256988 | -.53265131 |
| 4 | 2p | 8.851291 | .09876242 |
| 5 | 3p | 13.584790 | -.00426302 |
| 6 | 4p | 1.935039 | -.05757755 |
| 7 | 5p | 1.453487 | .01543162 |
| 8 | 4p | 32.079788 | -.00016701 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.677209 | < R2 > | 3.238859 | < 1/R > | .794322 | < 1/R**2 > | 1.395695 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.995548 | -.27485156 |
| 2 | 1s | 11.673437 | .17414761 |
| 3 | 1s | 58.881046 | .00008600 |
| 4 | 2s | 5.679475 | -.22182835 |
| 5 | 3s | 2.291632 | .92372362 |
| 6 | 4s | 3.958245 | .20314303 |
| 7 | 3s | 34.766659 | -.00059648 |
| 8 | 5s | 1.967912 | .02923906 |
| 9 | 4s | 1.290244 | -.00148712 |
| 10 | 5s | 75.445812 | .00001128 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.563632 | < R2 > | 2.795242 | < 1/R > | .865215 | < 1/R**2 > | 4.331381 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.653839 | .00310695 |
| 2 | 2p | 8.925546 | .44577659 |
| 3 | 3p | 6.902585 | .50844336 |
| 4 | 5p | 3.803794 | .00510257 |
| 5 | 4p | 5.518510 | .14815644 |
| 6 | 5p | 27.674532 | -.00021365 |
| 7 | 4p | 32.283573 | -.00024573 |
| 8 | 3p | 4.759557 | .00027765 |
| 9 | 4p | 1.778402 | .00036589 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440215 | < R2 > | .241069 | < 1/R > | 2.958875 | < 1/R**2 > | 12.235014 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.009969 | .36725821 |
| 2 | 2s | 6.305115 | -.76623199 |
| 3 | 3s | 5.322466 | -.16186391 |
| 4 | 4s | 23.729780 | .00247499 |
| 5 | 2s | 5.338560 | -.19451055 |
| 6 | 3s | 17.779400 | .00547296 |
| 7 | 4s | 3.577877 | -.00184646 |
| 8 | 5s | 45.705347 | .00011684 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474439 | < R2 > | .266824 | < 1/R > | 3.081342 | < 1/R**2 > | 39.088200 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554988 | 1.01449829 |
| 2 | 2s | 20.543841 | -.02542126 |
| 3 | 3s | 12.091834 | .02045158 |
| 4 | 4s | 16.235815 | -.00018794 |
| 5 | 4s | 31.376742 | .00163464 |
| 6 | 2s | 67.317454 | .00001814 |
| 7 | 5s | 14.510050 | -.00547283 |
| 8 | 3s | 6.586936 | .00045305 |
| 9 | 4s | 3.594688 | -.00001312 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097134 | < R2 > | .012681 | < 1/R > | 15.568154 | < 1/R**2 > | 488.889070 |
Total Energy= -395.69343449 a.u.
Kinetic Energy= 395.59730986 a.u.
Potential Energy= -791.29074435 a.u.
Virial Ratio = -2.00024299