(1s 2 2s 2 2p 6 3s 1 4p 1 ) 3 P S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3141.
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 | 1.056025 | .32300835 |
| 2 | 2p | 7.265086 | .14888339 |
| 3 | 3p | 11.143229 | -.01169898 |
| 4 | 4p | 2.781515 | -.69475936 |
| 5 | 5p | 1.658313 | .95505771 |
| 6 | 5p | 4.980835 | -.11611683 |
| 7 | 4p | 15.373624 | .00169571 |
| ORB.ENERGY,a.u. | -1.063400 | ||
| NORM | 1.000000 | < R > | 3.387756 | < R2 > | 12.925729 | < 1/R > | .405095 | < 1/R**2 > | .490874 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.334391 | -.10393279 |
| 2 | 1s | 8.386434 | .03643839 |
| 3 | 1s | 13.345622 | .11712103 |
| 4 | 2s | 5.221887 | -.46509571 |
| 5 | 3s | 2.496784 | .77391447 |
| 6 | 4s | 3.533010 | .37565786 |
| 7 | 5s | 17.999511 | -.00467429 |
| 8 | 4s | 6.928088 | .05230302 |
| 9 | 3s | .893426 | .00044855 |
| 10 | 2s | 25.919913 | -.00007621 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000000 | < R > | 1.436408 | < R2 > | 2.339052 | < 1/R > | .952008 | < 1/R**2 > | 5.351336 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.903810 | .44778491 |
| 2 | 3p | 7.000344 | .48751930 |
| 3 | 5p | 4.847061 | .00992623 |
| 4 | 4p | 5.785163 | .16004039 |
| 5 | 2p | 19.217541 | .00366407 |
| 6 | 5p | 37.562292 | -.00017968 |
| 7 | 3p | 106.467206 | .00000595 |
| 8 | 4p | .505254 | -.00037374 |
| 9 | 5p | .601223 | .00036080 |
| 10 | 4p | 172.850612 | -.00000212 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .437896 | < R2 > | .237989 | < 1/R > | 2.969615 | < 1/R**2 > | 12.309267 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.944679 | .37042093 |
| 2 | 2s | 6.561578 | -.82483263 |
| 3 | 3s | 5.709842 | -.29970136 |
| 4 | 4s | 25.807299 | .00196470 |
| 5 | 3s | 16.165784 | .00824752 |
| 6 | 2s | 3.418683 | -.01652248 |
| 7 | 5s | 50.375884 | .00003666 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .473849 | < R2 > | .266052 | < 1/R > | 3.084682 | < 1/R**2 > | 39.163004 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.602124 | 1.00995264 |
| 2 | 2s | 21.961758 | -.01868085 |
| 3 | 3s | 12.515195 | .01838188 |
| 4 | 3s | 73.736382 | -.00010542 |
| 5 | 4s | 10.005525 | .00183034 |
| 6 | 4s | 54.317384 | -.00035985 |
| 7 | 5s | 13.771368 | -.00441940 |
| 8 | 2s | 128.750374 | -.00000377 |
| 9 | 3s | 2.745737 | .00010213 |
| 10 | 5s | 3.692291 | -.00008052 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097128 | < R2 > | .012679 | < 1/R > | 15.568898 | < 1/R**2 > | 488.927509 |
Total Energy= -391.83126912 a.u.
Kinetic Energy= 391.83742331 a.u.
Potential Energy= -783.66869243 a.u.
Virial Ratio = -1.99998429