(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 3 D Si 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3241.
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 | 4p- electron | |
| 1 | 2p | 1.033479 | -.26341528 |
| 2 | 5p | .476574 | .41117249 |
| 3 | 4p | .603077 | .77379650 |
| 4 | 2p | 3.872648 | .13950314 |
| 5 | 5p | .839308 | -.09965538 |
| 6 | 3p | 5.139461 | -.06008527 |
| 7 | 4p | 10.105917 | -.00419233 |
| 8 | 3p | 13.215536 | -.00154196 |
| ORB.ENERGY,a.u. | -.076672 | ||
| NORM | .999999 | < R > | 9.188875 | < R2 > | 94.722746 | < 1/R > | .131569 | < 1/R**2 > | .040002 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.468977 | .24975095 |
| 2 | 2p | 1.049158 | -.83317291 |
| 3 | 3p | 1.569049 | -.25064999 |
| 4 | 2p | 7.033172 | .10155240 |
| 5 | 3p | 9.719607 | -.00986902 |
| 6 | 4p | 1.208884 | .00969148 |
| 7 | 4p | 25.114634 | -.00034224 |
| 8 | 5p | 75.384547 | -.00000950 |
| 9 | 5p | 1.289286 | .00385729 |
| ORB.ENERGY,a.u. | -.280830 | ||
| NORM | 1.000000 | < R > | 2.463681 | < R2 > | 7.063178 | < 1/R > | .531283 | < 1/R**2 > | .621429 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.287832 | -.15845942 |
| 2 | 1s | 9.507892 | .18332882 |
| 3 | 1s | 21.844457 | .00210280 |
| 4 | 2s | 4.235392 | -.26864656 |
| 5 | 3s | 1.706901 | .86384689 |
| 6 | 4s | 3.075701 | .15692113 |
| 7 | 5s | 1.535422 | .07145346 |
| 8 | 4s | 44.935921 | -.00006238 |
| ORB.ENERGY,a.u. | -.557120 | ||
| NORM | 1.000000 | < R > | 2.095785 | < R2 > | 5.060801 | < 1/R > | .633445 | < 1/R**2 > | 2.219714 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.136291 | .48010787 |
| 2 | 3p | 5.468743 | .48303801 |
| 3 | 4p | 4.342197 | .13431485 |
| 4 | 5p | 3.029494 | .00503817 |
| 5 | 2p | 12.900864 | .01383673 |
| 6 | 5p | 26.508857 | -.00075509 |
| 7 | 4p | 32.869464 | -.00032850 |
| 8 | 3p | .843397 | .00044178 |
| 9 | 4p | .726658 | -.00026483 |
| 10 | 2p | 53.839992 | .00000979 |
| ORB.ENERGY,a.u. | -4.129300 | ||
| NORM | 1.000000 | < R > | .535305 | < R2 > | .359527 | < 1/R > | 2.456780 | < 1/R**2 > | 8.522795 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 11.398700 | .35140362 |
| 2 | 2s | 4.934626 | -.77287619 |
| 3 | 3s | 4.397748 | -.16879831 |
| 4 | 4s | 21.981337 | .00178012 |
| 5 | 2s | 6.454572 | -.18123461 |
| 6 | 3s | 14.456477 | .01042327 |
| 7 | 4s | 3.407353 | -.00409977 |
| 8 | 4s | 61.911988 | -.00002040 |
| 9 | 5s | 1.802976 | -.00007187 |
| ORB.ENERGY,a.u. | -5.975800 | ||
| NORM | 1.000000 | < R > | .562577 | < R2 > | .376702 | < 1/R > | 2.591979 | < 1/R**2 > | 27.722224 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 13.577876 | 1.01499744 |
| 2 | 2s | 18.821057 | -.02466649 |
| 3 | 3s | 9.621750 | .02347373 |
| 4 | 4s | 48.579695 | -.00008119 |
| 5 | 4s | 27.351660 | .00097348 |
| 6 | 2s | 69.789062 | .00001924 |
| 7 | 5s | 11.889518 | -.00876456 |
| 8 | 3s | 2.583521 | .00063265 |
| 9 | 4s | 2.957778 | -.00051826 |
| ORB.ENERGY,a.u. | -68.001000 |
| NORM | 1.000000 | < R > | .111427 | < R2 > | .016700 | < 1/R > | 13.581418 | < 1/R**2 > | 372.393281 |
Total Energy= -288.64755327 a.u.
Kinetic Energy= 288.64979024 a.u.
Potential Energy= -577.29734352 a.u.
Virial Ratio = -1.99999225