(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 1 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | .850242 | 1.18011512 |
| 2 | 4d | .951593 | -.37622616 |
| 3 | 3d | 1.906135 | .46728606 |
| 4 | 4d | 2.395870 | -.20531312 |
| 5 | 5d | 4.744749 | -.01658585 |
| 6 | 3d | 7.152227 | .00475900 |
| ORB.ENERGY,a.u. | -.306000 | ||
| NORM | 1.000000 | < R > | 3.350619 | < R2 > | 13.495941 | < 1/R > | .373123 | < 1/R**2 > | .184168 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.953594 | .28657712 |
| 2 | 2p | 1.285504 | -.74989612 |
| 3 | 3p | 1.908747 | -.30890400 |
| 4 | 2p | 7.813842 | .10232976 |
| 5 | 3p | 11.170376 | -.00957457 |
| 6 | 4p | 1.259677 | -.06538094 |
| 7 | 5p | 18.946930 | .00098818 |
| 8 | 5p | 1.358075 | .02883095 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 2.073026 | < R2 > | 5.000435 | < 1/R > | .637224 | < 1/R**2 > | .896832 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.413808 | -.16579439 |
| 2 | 1s | 10.792913 | .17047021 |
| 3 | 1s | 52.099526 | .00011250 |
| 4 | 2s | 4.772956 | -.26483943 |
| 5 | 3s | 1.962145 | .84932009 |
| 6 | 4s | 3.385163 | .19415440 |
| 7 | 3s | 30.969402 | -.00065827 |
| 8 | 5s | 1.744230 | .05316729 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.804431 | < R2 > | 3.742450 | < 1/R > | .743597 | < 1/R**2 > | 3.140463 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.923748 | .47512636 |
| 2 | 3p | 6.070953 | .49833614 |
| 3 | 4p | 4.809503 | .12598166 |
| 4 | 5p | 3.112905 | .00315746 |
| 5 | 2p | 15.369823 | .00811721 |
| 6 | 4p | 26.418134 | -.00068335 |
| 7 | 3p | 32.753575 | -.00008220 |
| 8 | 3p | .873108 | .00009522 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482858 | < R2 > | .291083 | < 1/R > | 2.708789 | < 1/R**2 > | 10.301028 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195792 | .36020645 |
| 2 | 2s | 5.445103 | -.77640896 |
| 3 | 3s | 4.879698 | -.17108666 |
| 4 | 5s | 24.058632 | .00150074 |
| 5 | 2s | 6.756321 | -.17539554 |
| 6 | 3s | 15.648354 | .00742417 |
| 7 | 4s | 3.690926 | -.00387539 |
| 8 | 4s | 28.297969 | .00132934 |
| 9 | 5s | 1.580108 | -.00007045 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514745 | < R2 > | .314655 | < 1/R > | 2.836482 | < 1/R**2 > | 33.159342 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560941 | 1.01529014 |
| 2 | 2s | 19.683681 | -.02550024 |
| 3 | 3s | 11.160076 | .01966059 |
| 4 | 4s | 51.368055 | -.00002085 |
| 5 | 4s | 29.798852 | .00126856 |
| 6 | 2s | 59.859541 | .00003364 |
| 7 | 5s | 13.219533 | -.00537033 |
| 8 | 3s | 6.715404 | .00075675 |
| 9 | 4s | 1.488619 | -.00000274 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103794 | < R2 > | .014485 | < 1/R > | 14.574547 | < 1/R**2 > | 428.651410 |
Total Energy= -339.91467404 a.u.
Kinetic Energy= 339.95145589 a.u.
Potential Energy= -679.86612993 a.u.
Virial Ratio = -1.99989180