(1s 2 2s 2 2p 6 3s 2 3d 1 ) 2 D Si +
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 | .753790 | 1.25244713 |
| 2 | 4d | .894927 | -.32514156 |
| 3 | 3d | 1.764964 | .23965058 |
| 4 | 4d | 2.659388 | -.06840697 |
| 5 | 5d | 2.144546 | -.06351129 |
| 6 | 3d | 5.864749 | .00509325 |
| ORB.ENERGY,a.u. | -.251570 | ||
| NORM | 1.000000 | < R > | 4.243589 | < R2 > | 21.295841 | < 1/R > | .289680 | < 1/R**2 > | .109472 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.811382 | -.10819455 |
| 2 | 1s | 9.892639 | .16827661 |
| 3 | 1s | 27.113540 | .00078635 |
| 4 | 2s | 4.518992 | -.30409210 |
| 5 | 3s | 1.679706 | .81266950 |
| 6 | 4s | 2.888398 | .24263402 |
| 7 | 5s | 40.408298 | -.00010615 |
| 8 | 5s | 1.383729 | .01695862 |
| 9 | 3s | 35.499070 | -.00014857 |
| ORB.ENERGY,a.u. | -.961360 | ||
| NORM | 1.000000 | < R > | 2.022526 | < R2 > | 4.693480 | < 1/R > | .657590 | < 1/R**2 > | 2.414025 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.107835 | .48723824 |
| 2 | 3p | 5.417978 | .48549027 |
| 3 | 4p | 4.279723 | .12597014 |
| 4 | 5p | 2.825810 | .00313266 |
| 5 | 2p | 13.333843 | .01257558 |
| 6 | 5p | 28.979185 | -.00066657 |
| 7 | 4p | 38.733118 | -.00018476 |
| 8 | 2p | 91.731641 | .00000114 |
| 9 | 4p | .752715 | .00003939 |
| ORB.ENERGY,a.u. | -4.476200 | ||
| NORM | 1.000000 | < R > | .534643 | < R2 > | .358474 | < 1/R > | 2.459009 | < 1/R**2 > | 8.536007 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.461996 | .34889988 |
| 2 | 2s | 4.946580 | -.76788014 |
| 3 | 3s | 4.405652 | -.17046841 |
| 4 | 3s | 19.338714 | .00627753 |
| 5 | 2s | 6.385214 | -.18248483 |
| 6 | 4s | 16.981224 | .00742328 |
| 7 | 5s | 49.454519 | -.00005785 |
| 8 | 4s | 3.649027 | -.00364520 |
| 9 | 2s | 49.537296 | .00006370 |
| ORB.ENERGY,a.u. | -6.353600 | ||
| NORM | 1.000000 | < R > | .561874 | < R2 > | .375635 | < 1/R > | 2.595024 | < 1/R**2 > | 27.782082 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.578300 | 1.01498732 |
| 2 | 2s | 18.787097 | -.02462594 |
| 3 | 3s | 9.557163 | .02362880 |
| 4 | 4s | 51.758730 | -.00009314 |
| 5 | 4s | 26.608612 | .00104156 |
| 6 | 2s | 85.771154 | .00000877 |
| 7 | 5s | 11.826541 | -.00906085 |
| 8 | 3s | 4.255012 | .00016947 |
| ORB.ENERGY,a.u. | -68.392000 |
| NORM | 1.000000 | < R > | .111420 | < R2 > | .016697 | < 1/R > | 13.582000 | < 1/R**2 > | 372.417755 |
Total Energy= -288.24960118 a.u.
Kinetic Energy= 288.24769942 a.u.
Potential Energy= -576.49730060 a.u.
Virial Ratio = -2.00000660