(1s 2 2s 2 2p 4 4d 1 ) 2 F Si 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2342.
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 | 1.814465 | 1.16539275 |
| 2 | 4d | 1.503836 | -1.69200379 |
| 3 | 3d | 6.034628 | .02981714 |
| 4 | 4d | 4.315870 | .03322463 |
| 5 | 5d | 19.801253 | -.00008524 |
| 6 | 5d | 1.266980 | .00893931 |
| ORB.ENERGY,a.u. | -1.166300 | ||
| NORM | 1.000000 | < R > | 3.338727 | < R2 > | 12.814774 | < 1/R > | .403485 | < 1/R**2 > | .277218 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.644809 | 1.21000725 |
| 2 | 3p | 5.437642 | -.28087031 |
| 3 | 2p | 10.802443 | .06670482 |
| 4 | 4p | 12.612787 | .01337588 |
| 5 | 5p | 31.841867 | -.00014351 |
| 6 | 5p | 1.456281 | -.00014725 |
| ORB.ENERGY,a.u. | -8.548300 | ||
| NORM | 1.000000 | < R > | .484617 | < R2 > | .288987 | < 1/R > | 2.658946 | < 1/R**2 > | 9.779060 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.292848 | .37592753 |
| 2 | 2s | 5.752142 | -.84267590 |
| 3 | 3s | 5.158983 | -.29704640 |
| 4 | 4s | 15.923317 | .00837994 |
| 5 | 3s | 18.275114 | .00596314 |
| 6 | 5s | 28.320754 | .00077915 |
| 7 | 5s | 4.574373 | -.00446011 |
| 8 | 4s | 3.508234 | .00170889 |
| 9 | 3s | 44.410562 | -.00007792 |
| ORB.ENERGY,a.u. | -9.180700 | ||
| NORM | 1.000000 | < R > | .533381 | < R2 > | .335769 | < 1/R > | 2.734129 | < 1/R**2 > | 30.606989 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.204993 | .91771681 |
| 2 | 1s | 19.461594 | .07932242 |
| 3 | 2s | 8.040784 | .01968264 |
| 4 | 3s | 9.928749 | -.01992622 |
| 5 | 4s | 12.308607 | .00936814 |
| 6 | 5s | 33.670947 | .00093778 |
| 7 | 4s | 80.929419 | -.00003468 |
| ORB.ENERGY,a.u. | -72.079000 |
| NORM | 1.000000 | < R > | .111164 | < R2 > | .016601 | < 1/R > | 13.601221 | < 1/R**2 > | 373.227685 |
Total Energy= -272.78974832 a.u.
Kinetic Energy= 272.78249375 a.u.
Potential Energy= -545.57224208 a.u.
Virial Ratio = -2.00002659