(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 1 D S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1242.
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 | .775805 | 1.10545804 |
| 2 | 4d | .842056 | -2.35417071 |
| 3 | 3d | 1.679574 | .75522281 |
| 4 | 4d | 2.040050 | -.36867659 |
| 5 | 5d | 3.549796 | -.02897389 |
| 6 | 5d | .903260 | .29728990 |
| 7 | 3d | 7.611638 | .00654340 |
| 8 | 4d | 6.844887 | .00483067 |
| ORB.ENERGY,a.u. | -.342850 | ||
| NORM | 1.000000 | < R > | 5.634125 | < R2 > | 36.291049 | < 1/R > | .240685 | < 1/R**2 > | .108703 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.557375 | .33345700 |
| 2 | 2p | 1.571520 | -.55574646 |
| 3 | 3p | 2.177488 | -.57132105 |
| 4 | 2p | 8.917350 | .09473810 |
| 5 | 3p | 13.971009 | -.00375397 |
| 6 | 4p | 1.517385 | .06943810 |
| 7 | 5p | 1.708562 | -.04050475 |
| 8 | 4p | 32.129336 | -.00014642 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.685533 | < R2 > | 3.271781 | < 1/R > | .788801 | < 1/R**2 > | 1.372017 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.221216 | -.27349200 |
| 2 | 1s | 11.636816 | .18074571 |
| 3 | 1s | 79.445153 | .00003934 |
| 4 | 2s | 5.540495 | -.22542145 |
| 5 | 3s | 2.296099 | .95888602 |
| 6 | 4s | 3.975496 | .18066420 |
| 7 | 3s | 34.732855 | -.00071173 |
| 8 | 5s | 1.803678 | .04031081 |
| 9 | 4s | 1.594140 | -.04085722 |
| 10 | 4s | 96.604302 | -.00001349 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.547179 | < R2 > | 2.730221 | < 1/R > | .874087 | < 1/R**2 > | 4.423050 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.443699 | .00330748 |
| 2 | 2p | 8.914041 | .44647176 |
| 3 | 3p | 6.902592 | .50704681 |
| 4 | 5p | 3.900538 | .00495786 |
| 5 | 4p | 5.529415 | .14862343 |
| 6 | 5p | 30.477570 | -.00021004 |
| 7 | 4p | 34.356302 | -.00017328 |
| 8 | 3p | 1.515155 | .00007637 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440045 | < R2 > | .240803 | < 1/R > | 2.959432 | < 1/R**2 > | 12.238263 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010198 | .36727200 |
| 2 | 2s | 6.305182 | -.76623072 |
| 3 | 3s | 5.324859 | -.16182592 |
| 4 | 4s | 23.759467 | .00247793 |
| 5 | 2s | 5.338023 | -.19451346 |
| 6 | 3s | 17.773621 | .00546994 |
| 7 | 4s | 3.653343 | -.00177658 |
| 8 | 5s | 45.966440 | .00011362 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474395 | < R2 > | .266761 | < 1/R > | 3.081558 | < 1/R**2 > | 39.092922 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554965 | 1.01449870 |
| 2 | 2s | 20.544178 | -.02542176 |
| 3 | 3s | 12.091296 | .02045284 |
| 4 | 4s | 16.244844 | -.00018781 |
| 5 | 4s | 31.379519 | .00163463 |
| 6 | 2s | 67.262758 | .00001818 |
| 7 | 5s | 14.509316 | -.00547325 |
| 8 | 3s | 6.587131 | .00045298 |
| 9 | 4s | 3.575163 | -.00001314 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097134 | < R2 > | .012681 | < 1/R > | 15.568127 | < 1/R**2 > | 488.887606 |
Total Energy= -395.40997777 a.u.
Kinetic Energy= 395.42030228 a.u.
Potential Energy= -790.83028005 a.u.
Virial Ratio = -1.99997389