(1s 2 2s 2 2p 3 5d 1 ) 5 D Si 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5252.
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 | 5d- electron | |
| 1 | 3d | 1.999703 | 1.07322838 |
| 2 | 4d | 1.462920 | -4.32859826 |
| 3 | 5d | 1.420966 | 3.98284413 |
| 4 | 3d | 4.651566 | .06763045 |
| 5 | 5d | 7.011858 | -.01318093 |
| 6 | 4d | 20.964826 | .00014374 |
| 7 | 4d | 49.978335 | .00001185 |
| 8 | 5d | 1.130396 | -.01973494 |
| ORB.ENERGY,a.u. | -1.019800 | ||
| NORM | .999998 | < R > | 4.712963 | < R2 > | 25.248302 | < 1/R > | .298869 | < 1/R**2 > | .192637 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.248351 | 1.36277627 |
| 2 | 3p | 6.693431 | -.45585885 |
| 3 | 4p | 8.157284 | .08904982 |
| 4 | 5p | 22.912313 | -.00263507 |
| 5 | 4p | 3.298455 | .01028179 |
| 6 | 4p | 29.256207 | -.00152684 |
| 7 | 5p | 3.358988 | -.00672003 |
| 8 | 3p | 1.823072 | .00073343 |
| 9 | 3p | 39.239404 | -.00015928 |
| ORB.ENERGY,a.u. | -10.864000 | ||
| NORM | 1.000000 | < R > | .462844 | < R2 > | .261668 | < 1/R > | 2.760713 | < 1/R**2 > | 10.445971 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.217916 | .39004418 |
| 2 | 2s | 5.858242 | -.85055866 |
| 3 | 3s | 5.573947 | -.28552661 |
| 4 | 4s | 23.312365 | .00218292 |
| 5 | 3s | 13.318697 | .01616934 |
| 6 | 5s | 5.704454 | -.01525140 |
| ORB.ENERGY,a.u. | -10.422000 | ||
| NORM | 1.000000 | < R > | .519761 | < R2 > | .317809 | < 1/R > | 2.808238 | < 1/R**2 > | 32.164985 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.171170 | .92665668 |
| 2 | 1s | 20.337918 | .07189535 |
| 3 | 2s | 11.827778 | .01816414 |
| 4 | 3s | 16.613084 | -.01485304 |
| 5 | 4s | 25.879189 | .00300396 |
| 6 | 5s | 48.023656 | .00008427 |
| 7 | 5s | 10.090301 | .00071874 |
| ORB.ENERGY,a.u. | -74.117000 |
| NORM | 1.000000 | < R > | .110995 | < R2 > | .016539 | < 1/R > | 13.614148 | < 1/R**2 > | 373.773812 |
Total Energy= -263.64150142 a.u.
Kinetic Energy= 263.64867123 a.u.
Potential Energy= -527.29017265 a.u.
Virial Ratio = -1.99997281