(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3132.
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 | .775892 | 1.18028002 |
| 2 | 4d | .890698 | -.33845833 |
| 3 | 3d | 1.887908 | .42720059 |
| 4 | 4d | 2.369998 | -.18880721 |
| 5 | 5d | 4.707478 | -.01609795 |
| 6 | 3d | 7.243006 | .00386849 |
| ORB.ENERGY,a.u. | -.263010 | ||
| NORM | 1.000000 | < R > | 3.785759 | < R2 > | 17.311729 | < 1/R > | .333873 | < 1/R**2 > | .150269 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.938084 | .29594522 |
| 2 | 2p | 1.322067 | -.73733947 |
| 3 | 3p | 1.924506 | -.31435510 |
| 4 | 2p | 7.823905 | .10387944 |
| 5 | 3p | 11.242135 | -.00944617 |
| 6 | 4p | 1.317565 | -.07065693 |
| 7 | 5p | 19.029821 | .00096836 |
| 8 | 5p | 1.389621 | .01625268 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 2.054072 | < R2 > | 4.911913 | < 1/R > | .644749 | < 1/R**2 > | .921370 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.449442 | -.16642548 |
| 2 | 1s | 10.786241 | .17197914 |
| 3 | 1s | 53.135120 | .00010731 |
| 4 | 2s | 4.757340 | -.26797317 |
| 5 | 3s | 1.964096 | .85998955 |
| 6 | 4s | 3.393784 | .19173753 |
| 7 | 3s | 31.020641 | -.00067374 |
| 8 | 5s | 1.704892 | .04468117 |
| 9 | 4s | 1.075567 | -.00091408 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.796625 | < R2 > | 3.707285 | < 1/R > | .746819 | < 1/R**2 > | 3.169705 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924237 | .47500921 |
| 2 | 3p | 6.071011 | .49844486 |
| 3 | 4p | 4.808414 | .12602680 |
| 4 | 5p | 3.087933 | .00320673 |
| 5 | 2p | 15.368630 | .00811712 |
| 6 | 4p | 26.417367 | -.00068389 |
| 7 | 3p | 32.753777 | -.00008220 |
| 8 | 3p | .895123 | .00013654 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482909 | < R2 > | .291159 | < 1/R > | 2.708588 | < 1/R**2 > | 10.299710 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195846 | .36020556 |
| 2 | 2s | 5.445112 | -.77640501 |
| 3 | 3s | 4.880193 | -.17107450 |
| 4 | 5s | 24.073058 | .00150491 |
| 5 | 2s | 6.755995 | -.17539610 |
| 6 | 3s | 15.638260 | .00742654 |
| 7 | 4s | 3.705081 | -.00386592 |
| 8 | 4s | 28.328685 | .00132799 |
| 9 | 5s | 1.569090 | -.00006702 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514737 | < R2 > | .314640 | < 1/R > | 2.836503 | < 1/R**2 > | 33.159657 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560914 | 1.01529082 |
| 2 | 2s | 19.684109 | -.02550113 |
| 3 | 3s | 11.159346 | .01966244 |
| 4 | 4s | 51.268271 | -.00002079 |
| 5 | 4s | 29.799017 | .00126856 |
| 6 | 2s | 59.848708 | .00003371 |
| 7 | 5s | 13.218295 | -.00537100 |
| 8 | 3s | 6.717218 | .00075635 |
| 9 | 4s | 1.538908 | -.00000286 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103794 | < R2 > | .014485 | < 1/R > | 14.574514 | < 1/R**2 > | 428.649857 |
Total Energy= -339.91722328 a.u.
Kinetic Energy= 339.90835869 a.u.
Potential Energy= -679.82558197 a.u.
Virial Ratio = -2.00002608