(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 2 F P 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | .341153 | 1.06796506 |
| 2 | 4d | .429008 | -.07318499 |
| 3 | 3d | 1.344975 | .08273370 |
| 4 | 4d | 1.585657 | -.08064279 |
| 5 | 5d | 1.826239 | .02185854 |
| 6 | 3d | 5.302779 | .00120497 |
| 7 | 4d | 16.164854 | .00002117 |
| ORB.ENERGY,a.u. | -.183620 | ||
| NORM | 1.000000 | < R > | 10.179821 | < R2 > | 119.148904 | < 1/R > | .116219 | < 1/R**2 > | .016880 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.096994 | .26417076 |
| 2 | 2p | 1.084176 | -.86724480 |
| 3 | 3p | 1.982777 | -.29465317 |
| 4 | 2p | 8.111713 | .08588966 |
| 5 | 4p | 1.204528 | .11199753 |
| 6 | 3p | 12.300133 | -.00456440 |
| 7 | 4p | 30.053613 | -.00014470 |
| 8 | 5p | .511814 | .00064240 |
| ORB.ENERGY,a.u. | -.495490 | ||
| NORM | 1.000000 | < R > | 2.131073 | < R2 > | 5.292801 | < 1/R > | .618720 | < 1/R**2 > | .843794 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.368597 | -.17705587 |
| 2 | 1s | 10.697737 | .17057849 |
| 3 | 1s | 41.065355 | .00023614 |
| 4 | 2s | 4.741330 | -.24345755 |
| 5 | 3s | 1.913240 | .84129087 |
| 6 | 4s | 3.416090 | .19348684 |
| 7 | 3s | 29.246139 | -.00058220 |
| 8 | 5s | 1.712384 | .06406842 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.848687 | < R2 > | 3.939319 | < 1/R > | .724798 | < 1/R**2 > | 2.968103 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.372543 | .42811366 |
| 2 | 3p | 6.500508 | .49499740 |
| 3 | 2p | 20.147877 | .00249411 |
| 4 | 4p | 5.240284 | .18069402 |
| 5 | 5p | 4.033409 | .01286579 |
| 6 | 3p | 38.473149 | .00006515 |
| 7 | 4p | 81.749694 | -.00000233 |
| 8 | 3p | 1.593731 | .00090963 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483351 | < R2 > | .291760 | < 1/R > | 2.706627 | < 1/R**2 > | 10.286620 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195126 | .35985775 |
| 2 | 2s | 5.443139 | -.77706526 |
| 3 | 3s | 4.833649 | -.17199801 |
| 4 | 4s | 24.134529 | .00197109 |
| 5 | 2s | 6.742568 | -.17620765 |
| 6 | 3s | 15.343128 | .00875680 |
| 7 | 5s | 3.659452 | -.00234142 |
| 8 | 5s | 1.487773 | -.00007307 |
| 9 | 5s | 46.705690 | .00002546 |
| 10 | 2s | 92.047098 | .00000087 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515313 | < R2 > | .315435 | < 1/R > | 2.833495 | < 1/R**2 > | 33.095126 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 3s | 7.509558 | .00141306 |
| 2 | 5s | 18.413846 | -.00021594 |
| 3 | 1s | 14.570410 | 1.01425899 |
| 4 | 2s | 21.105407 | -.02188140 |
| 5 | 3s | 11.321547 | .01689845 |
| 6 | 4s | 20.111809 | -.00094962 |
| 7 | 5s | 17.686573 | .00342817 |
| 8 | 5s | 62.462038 | -.00003187 |
| 9 | 4s | 12.074585 | -.00660208 |
| 10 | 2s | 54.221432 | .00013073 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573872 | < 1/R**2 > | 428.620770 |
Total Energy= -340.40872632 a.u.
Kinetic Energy= 340.40643006 a.u.
Potential Energy= -680.81515639 a.u.
Virial Ratio = -2.00000675