(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 2 D P 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | .319591 | 1.02724673 |
| 2 | 4d | .758748 | -.02461880 |
| 3 | 3d | 1.603340 | .02760881 |
| 4 | 4d | 1.710989 | -.02733242 |
| 5 | 5d | 1.983579 | .00797927 |
| 6 | 3d | 5.576589 | .00066965 |
| 7 | 4d | .264977 | -.01267812 |
| ORB.ENERGY,a.u. | -.180350 | ||
| NORM | 1.000000 | < R > | 11.009115 | < R2 > | 138.023363 | < 1/R > | .105740 | < 1/R**2 > | .013528 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.097707 | .26499951 |
| 2 | 2p | 1.084291 | -.87090030 |
| 3 | 3p | 1.982892 | -.29385741 |
| 4 | 2p | 8.123705 | .08562845 |
| 5 | 4p | 1.203761 | .11574744 |
| 6 | 3p | 12.419060 | -.00443566 |
| 7 | 4p | 30.271790 | -.00013372 |
| 8 | 5p | .420996 | .00042007 |
| ORB.ENERGY,a.u. | -.495490 | ||
| NORM | 1.000000 | < R > | 2.128106 | < R2 > | 5.276266 | < 1/R > | .619494 | < 1/R**2 > | .845843 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.354060 | -.17721918 |
| 2 | 1s | 10.701369 | .17032958 |
| 3 | 1s | 41.228819 | .00023325 |
| 4 | 2s | 4.746937 | -.24281887 |
| 5 | 3s | 1.913564 | .83942855 |
| 6 | 4s | 3.412156 | .19444340 |
| 7 | 3s | 29.238417 | -.00058444 |
| 8 | 5s | 1.722661 | .06468475 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.848312 | < R2 > | 3.937234 | < 1/R > | .724893 | < 1/R**2 > | 2.968759 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.372580 | .42810547 |
| 2 | 3p | 6.500482 | .49500492 |
| 3 | 2p | 20.148042 | .00249401 |
| 4 | 4p | 5.240183 | .18069931 |
| 5 | 5p | 4.032416 | .01287054 |
| 6 | 3p | 38.507798 | .00006494 |
| 7 | 4p | 82.323769 | -.00000233 |
| 8 | 3p | 1.593900 | .00090824 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483358 | < R2 > | .291770 | < 1/R > | 2.706602 | < 1/R**2 > | 10.286459 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195174 | .35985315 |
| 2 | 2s | 5.443124 | -.77706129 |
| 3 | 3s | 4.833593 | -.17199870 |
| 4 | 4s | 24.138007 | .00197154 |
| 5 | 2s | 6.742481 | -.17620676 |
| 6 | 3s | 15.342801 | .00875711 |
| 7 | 5s | 3.660208 | -.00234668 |
| 8 | 5s | 1.486470 | -.00007220 |
| 9 | 5s | 46.873870 | .00002512 |
| 10 | 2s | 91.122795 | .00000089 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515317 | < R2 > | .315441 | < 1/R > | 2.833475 | < 1/R**2 > | 33.094702 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 18.409144 | -.00021546 |
| 2 | 1s | 14.570410 | 1.01425874 |
| 3 | 2s | 21.105395 | -.02188137 |
| 4 | 3s | 11.321519 | .01689849 |
| 5 | 4s | 20.110550 | -.00094966 |
| 6 | 5s | 17.686367 | .00342823 |
| 7 | 5s | 62.466703 | -.00003187 |
| 8 | 4s | 12.074621 | -.00660206 |
| 9 | 2s | 54.221597 | .00013072 |
| 10 | 3s | 7.509789 | .00141299 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573868 | < 1/R**2 > | 428.620585 |
Total Energy= -340.40735324 a.u.
Kinetic Energy= 340.40315422 a.u.
Potential Energy= -680.81050746 a.u.
Virial Ratio = -2.00001234