(1s 2 2s 2 2p 3 3d 1 ) 3 D Al 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 2.061734 | 1.07091704 |
| 2 | 3d | 6.017545 | .02057463 |
| 3 | 4d | 2.641144 | -.08181878 |
| 4 | 5d | 1.827502 | .00345682 |
| 5 | 4d | 39.519650 | .00000913 |
| ORB.ENERGY,a.u. | -2.041600 | ||
| NORM | 1.000000 | < R > | 1.686308 | < R2 > | 3.272657 | < 1/R > | .699897 | < 1/R**2 > | .599580 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.772690 | 1.38480612 |
| 2 | 3p | 6.150524 | -.48777969 |
| 3 | 4p | 7.588125 | .09657101 |
| 4 | 5p | 21.946272 | -.00259702 |
| 5 | 4p | 3.171864 | .01506330 |
| 6 | 4p | 28.344138 | -.00134615 |
| 7 | 5p | 3.156677 | -.00840763 |
| 8 | 3p | 1.976133 | .00127522 |
| 9 | 3p | 38.850146 | -.00012565 |
| ORB.ENERGY,a.u. | -8.031600 | ||
| NORM | 1.000000 | < R > | .510746 | < R2 > | .319358 | < 1/R > | 2.508226 | < 1/R**2 > | 8.648383 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.495980 | .37714114 |
| 2 | 2s | 5.338492 | -.84552484 |
| 3 | 3s | 5.013220 | -.28256146 |
| 4 | 4s | 21.128383 | .00232541 |
| 5 | 3s | 12.707042 | .01557218 |
| 6 | 5s | 4.915174 | -.01663619 |
| ORB.ENERGY,a.u. | -8.212200 | ||
| NORM | 1.000000 | < R > | .570510 | < R2 > | .383651 | < 1/R > | 2.554116 | < 1/R**2 > | 26.639709 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.169145 | .91994243 |
| 2 | 1s | 18.714207 | .07895178 |
| 3 | 2s | 10.853151 | .01802114 |
| 4 | 3s | 15.238206 | -.01488474 |
| 5 | 4s | 23.766992 | .00309778 |
| 6 | 5s | 41.927262 | .00013724 |
| 7 | 5s | 9.313722 | .00078665 |
| ORB.ENERGY,a.u. | -62.564000 |
| NORM | 1.000000 | < R > | .119821 | < R2 > | .019282 | < 1/R > | 12.617418 | < 1/R**2 > | 321.226921 |
Total Energy= -225.21146936 a.u.
Kinetic Energy= 225.16022581 a.u.
Potential Energy= -450.37169517 a.u.
Virial Ratio = -2.00022759