(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 4 F P 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4332.
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 | .408792 | 1.33555603 |
| 2 | 4d | .481064 | -.49091196 |
| 3 | 3d | 1.227390 | .65828781 |
| 4 | 4d | 1.565783 | -.55066219 |
| 5 | 5d | 1.930528 | .15561659 |
| 6 | 3d | 5.912699 | .00437899 |
| 7 | 4d | 27.887327 | .00000592 |
| ORB.ENERGY,a.u. | -.195250 | ||
| NORM | 1.000001 | < R > | 6.940690 | < R2 > | 60.047619 | < 1/R > | .193940 | < 1/R**2 > | .056285 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.180365 | .24695845 |
| 2 | 2p | .924274 | -.95370887 |
| 3 | 3p | 2.027171 | -.34628850 |
| 4 | 2p | 8.196454 | .08075207 |
| 5 | 4p | 1.144091 | .27737090 |
| 6 | 3p | 12.676244 | -.00392162 |
| 7 | 4p | 30.139322 | -.00012381 |
| 8 | 5p | .519384 | -.00127377 |
| ORB.ENERGY,a.u. | -.495490 | ||
| NORM | 1.000000 | < R > | 2.173894 | < R2 > | 5.546480 | < 1/R > | .608573 | < 1/R**2 > | .817866 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.404433 | -.17590151 |
| 2 | 1s | 10.693851 | .17051860 |
| 3 | 1s | 41.456629 | .00022760 |
| 4 | 2s | 4.729599 | -.24391002 |
| 5 | 3s | 1.906326 | .84082527 |
| 6 | 4s | 3.426150 | .19440767 |
| 7 | 3s | 29.384586 | -.00058123 |
| 8 | 5s | 1.656800 | .06638978 |
| 9 | 2s | .243762 | .00029442 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.856662 | < R2 > | 3.979912 | < 1/R > | .722250 | < 1/R**2 > | 2.947736 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.371555 | .42828798 |
| 2 | 3p | 6.500480 | .49483999 |
| 3 | 2p | 20.153935 | .00249355 |
| 4 | 4p | 5.241515 | .18061964 |
| 5 | 5p | 4.042275 | .01281995 |
| 6 | 3p | 37.973677 | .00006778 |
| 7 | 4p | 75.609831 | -.00000240 |
| 8 | 3p | 1.604031 | .00091504 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483276 | < R2 > | .291654 | < 1/R > | 2.706936 | < 1/R**2 > | 10.288639 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.197874 | .35976107 |
| 2 | 2s | 5.443296 | -.77699227 |
| 3 | 3s | 4.835155 | -.17196006 |
| 4 | 4s | 24.213984 | .00198054 |
| 5 | 2s | 6.741001 | -.17620389 |
| 6 | 3s | 15.372771 | .00879676 |
| 7 | 5s | 3.676409 | -.00234658 |
| 8 | 5s | 1.549785 | -.00009238 |
| 9 | 5s | 51.988290 | .00002486 |
| 10 | 2s | 48.939218 | .00000654 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515277 | < R2 > | .315386 | < 1/R > | 2.833689 | < 1/R**2 > | 33.099290 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 18.483767 | -.00022246 |
| 2 | 1s | 14.570410 | 1.01426251 |
| 3 | 2s | 21.105660 | -.02188188 |
| 4 | 3s | 11.321674 | .01689837 |
| 5 | 4s | 20.124966 | -.00094916 |
| 6 | 5s | 17.690092 | .00342723 |
| 7 | 5s | 62.327958 | -.00003187 |
| 8 | 4s | 12.074016 | -.00660242 |
| 9 | 2s | 54.217284 | .00013089 |
| 10 | 3s | 7.507543 | .00141390 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103800 | < R2 > | .014487 | < 1/R > | 14.573928 | < 1/R**2 > | 428.623367 |
Total Energy= -340.40331669 a.u.
Kinetic Energy= 340.41817149 a.u.
Potential Energy= -680.82148818 a.u.
Virial Ratio = -1.99995636