(1s 2 2s 2 2p 4 5d 1 ) 2 P Si 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2152.
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 | 1.566033 | 1.42826634 |
| 2 | 4d | 1.216612 | -5.33420439 |
| 3 | 5d | 1.201404 | 4.68420949 |
| 4 | 3d | 4.267590 | .04188179 |
| 5 | 5d | 6.283635 | -.01243509 |
| 6 | 4d | 12.848609 | .00077072 |
| 7 | 5d | .982070 | -.02985789 |
| 8 | 3d | 18.277789 | .00013018 |
| ORB.ENERGY,a.u. | -.731860 | ||
| NORM | 1.000003 | < R > | 5.632492 | < R2 > | 36.081164 | < 1/R > | .249913 | < 1/R**2 > | .132882 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.669804 | 1.19861120 |
| 2 | 3p | 5.484178 | -.26819997 |
| 3 | 2p | 10.802526 | .06624706 |
| 4 | 4p | 12.579625 | .01319699 |
| 5 | 5p | 2.909762 | .00021939 |
| 6 | 5p | 32.502973 | -.00015426 |
| ORB.ENERGY,a.u. | -8.702200 | ||
| NORM | 1.000000 | < R > | .484186 | < R2 > | .288390 | < 1/R > | 2.660594 | < 1/R**2 > | 9.788947 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.204304 | .38055947 |
| 2 | 2s | 5.814321 | -.84759460 |
| 3 | 3s | 5.117068 | -.29963971 |
| 4 | 4s | 19.213090 | .01001070 |
| 5 | 3s | 21.015128 | .00381043 |
| 6 | 5s | 7.749035 | -.00525571 |
| 7 | 5s | 15.422847 | .00721843 |
| 8 | 4s | 3.699492 | -.00033601 |
| 9 | 3s | 40.262502 | -.00007459 |
| ORB.ENERGY,a.u. | -9.180700 | ||
| NORM | 1.000000 | < R > | .533108 | < R2 > | .335373 | < 1/R > | 2.735373 | < 1/R**2 > | 30.632119 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.204832 | .91772140 |
| 2 | 1s | 19.462452 | .07932030 |
| 3 | 2s | 8.039787 | .01968444 |
| 4 | 3s | 9.927707 | -.01992820 |
| 5 | 4s | 12.307775 | .00937003 |
| 6 | 5s | 33.668223 | .00093555 |
| 7 | 4s | 80.885671 | -.00003465 |
| ORB.ENERGY,a.u. | -72.079000 |
| NORM | 1.000000 | < R > | .111165 | < R2 > | .016602 | < 1/R > | 13.601128 | < 1/R**2 > | 373.223608 |
Total Energy= -272.36167708 a.u.
Kinetic Energy= 272.34802670 a.u.
Potential Energy= -544.70970378 a.u.
Virial Ratio = -2.00005012