(1s 2 2s 2 2p 4 4d 1 ) 2 P Si 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2142.
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 | 4d- electron | |
| 1 | 3d | 1.696067 | 1.40605254 |
| 2 | 4d | 1.502994 | -1.91716164 |
| 3 | 3d | 6.121449 | .02248520 |
| 4 | 4d | 4.231991 | .02245566 |
| 5 | 5d | 17.167843 | -.00012789 |
| ORB.ENERGY,a.u. | -1.145700 | ||
| NORM | 1.000000 | < R > | 3.407230 | < R2 > | 13.334197 | < 1/R > | .393237 | < 1/R**2 > | .259402 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.652638 | 1.20496116 |
| 2 | 3p | 5.446419 | -.27580313 |
| 3 | 2p | 10.789841 | .06699230 |
| 4 | 4p | 12.604741 | .01329152 |
| 5 | 5p | 2.412234 | .00015417 |
| 6 | 5p | 31.972311 | -.00015608 |
| ORB.ENERGY,a.u. | -8.527700 | ||
| NORM | 1.000000 | < R > | .484343 | < R2 > | .288625 | < 1/R > | 2.660081 | < 1/R**2 > | 9.786107 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.294177 | .37588032 |
| 2 | 2s | 5.751983 | -.84236095 |
| 3 | 3s | 5.163184 | -.29698304 |
| 4 | 4s | 15.906412 | .00823519 |
| 5 | 3s | 18.154513 | .00607565 |
| 6 | 5s | 28.386501 | .00076540 |
| 7 | 5s | 4.619746 | -.00416362 |
| 8 | 4s | 3.368390 | .00112889 |
| 9 | 3s | 44.552954 | -.00007628 |
| ORB.ENERGY,a.u. | -9.180700 | ||
| NORM | 1.000000 | < R > | .533352 | < R2 > | .335728 | < 1/R > | 2.734267 | < 1/R**2 > | 30.609916 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.204832 | .91772219 |
| 2 | 1s | 19.462886 | .07931859 |
| 3 | 2s | 8.040974 | .01968200 |
| 4 | 3s | 9.928882 | -.01992590 |
| 5 | 4s | 12.308098 | .00936932 |
| 6 | 5s | 33.690874 | .00093653 |
| 7 | 4s | 80.892594 | -.00003399 |
| ORB.ENERGY,a.u. | -72.079000 |
| NORM | 1.000000 | < R > | .111165 | < R2 > | .016601 | < 1/R > | 13.601156 | < 1/R**2 > | 373.224900 |
Total Energy= -272.78832563 a.u.
Kinetic Energy= 272.76189332 a.u.
Potential Energy= -545.55021895 a.u.
Virial Ratio = -2.00009691