(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 D Si 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | .316852 | .95509550 |
| 2 | 4d | .233354 | -2.27278448 |
| 3 | 3d | .494024 | .63547044 |
| 4 | 4d | .818236 | -.23956093 |
| 5 | 5d | .635642 | -.29729677 |
| 6 | 5d | .241456 | .75899812 |
| 7 | 3d | 4.592143 | .00260192 |
| 8 | 4d | 2.693760 | .00945716 |
| ORB.ENERGY,a.u. | -.033297 | ||
| NORM | 1.000003 | < R > | 19.413617 | < R2 > | 434.561275 | < 1/R > | .070675 | < 1/R**2 > | .009099 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.468792 | .24007396 |
| 2 | 2p | 1.012258 | -.83304270 |
| 3 | 3p | 1.638690 | -.25404897 |
| 4 | 2p | 6.918768 | .10593779 |
| 5 | 3p | 9.235993 | -.01233569 |
| 6 | 4p | .281470 | -.00091204 |
| 7 | 4p | 23.936671 | -.00045243 |
| 8 | 5p | 69.329171 | -.00001535 |
| 9 | 5p | 1.118628 | .02608793 |
| ORB.ENERGY,a.u. | -.280830 | ||
| NORM | 1.000000 | < R > | 2.473397 | < R2 > | 7.118224 | < 1/R > | .528915 | < 1/R**2 > | .615389 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.348498 | -.16180263 |
| 2 | 1s | 9.467397 | .18693406 |
| 3 | 1s | 21.613645 | .00222325 |
| 4 | 2s | 4.211751 | -.27200958 |
| 5 | 3s | 1.729189 | .86676823 |
| 6 | 4s | 3.096817 | .14492255 |
| 7 | 5s | 1.563529 | .08415839 |
| 8 | 4s | 45.354945 | -.00005968 |
| ORB.ENERGY,a.u. | -.557120 | ||
| NORM | 1.000000 | < R > | 2.094064 | < R2 > | 5.052700 | < 1/R > | .634087 | < 1/R**2 > | 2.225126 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.176942 | .48232614 |
| 2 | 3p | 5.436511 | .49328847 |
| 3 | 4p | 4.265954 | .12705515 |
| 4 | 5p | 2.749657 | .00337134 |
| 5 | 2p | 14.231926 | .00945146 |
| 6 | 5p | 31.548242 | -.00045744 |
| 7 | 4p | 45.418393 | -.00008182 |
| 8 | 3p | .855593 | .00011939 |
| ORB.ENERGY,a.u. | -4.129300 | ||
| NORM | 1.000000 | < R > | .535251 | < R2 > | .359439 | < 1/R > | 2.456952 | < 1/R**2 > | 8.523787 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.398904 | .35141737 |
| 2 | 2s | 4.934882 | -.77287107 |
| 3 | 3s | 4.398308 | -.16878880 |
| 4 | 4s | 21.975106 | .00177925 |
| 5 | 2s | 6.453939 | -.18123652 |
| 6 | 3s | 14.464108 | .01041257 |
| 7 | 4s | 3.415811 | -.00406426 |
| 8 | 4s | 61.691295 | -.00002052 |
| 9 | 5s | 1.700831 | -.00007889 |
| ORB.ENERGY,a.u. | -5.975800 | ||
| NORM | 1.000000 | < R > | .562536 | < R2 > | .376638 | < 1/R > | 2.592153 | < 1/R**2 > | 27.725605 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.577899 | 1.01499683 |
| 2 | 2s | 18.820648 | -.02466570 |
| 3 | 3s | 9.622421 | .02347130 |
| 4 | 4s | 48.622325 | -.00008123 |
| 5 | 4s | 27.354650 | .00097347 |
| 6 | 2s | 69.809292 | .00001918 |
| 7 | 5s | 11.890695 | -.00876338 |
| 8 | 3s | 2.583856 | .00063325 |
| 9 | 4s | 2.957971 | -.00051823 |
| ORB.ENERGY,a.u. | -68.001000 |
| NORM | 1.000000 | < R > | .111427 | < R2 > | .016699 | < 1/R > | 13.581448 | < 1/R**2 > | 372.394552 |
Total Energy= -288.60669962 a.u.
Kinetic Energy= 288.60642270 a.u.
Potential Energy= -577.21312232 a.u.
Virial Ratio = -2.00000096