(1s 2 2s 2 2p 6 3s 1 3p 1 ) 3 P S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3131.
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 | 3p- electron | |
| 1 | 2p | 8.446110 | .18683241 |
| 2 | 3p | 5.219501 | .19357726 |
| 3 | 3p | 2.404993 | -.99610889 |
| 4 | 4p | 9.447721 | .06773339 |
| 5 | 4p | 2.185973 | -.10467505 |
| 6 | 5p | 11.741965 | -.01829641 |
| ORB.ENERGY,a.u. | -2.270900 | ||
| NORM | 1.000000 | < R > | 1.576350 | < R2 > | 2.846221 | < 1/R > | .846340 | < 1/R**2 > | 1.574551 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.464630 | -.07755736 |
| 2 | 1s | 2.652245 | .05100927 |
| 3 | 1s | 13.039959 | .12546385 |
| 4 | 2s | 5.504138 | -.45120316 |
| 5 | 3s | 2.391616 | .79622315 |
| 6 | 4s | 3.420611 | .33407856 |
| 7 | 5s | 16.747945 | -.00611904 |
| 8 | 4s | 37.685075 | .00018613 |
| 9 | 3s | 86.837096 | .00000821 |
| 10 | 5s | .878019 | .00012541 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000000 | < R > | 1.473842 | < R2 > | 2.464270 | < 1/R > | .922558 | < 1/R**2 > | 4.982662 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.942357 | .44382340 |
| 2 | 3p | 7.005244 | .49241804 |
| 3 | 5p | 4.993213 | .01156008 |
| 4 | 4p | 5.781341 | .15797739 |
| 5 | 2p | 19.935266 | .00314761 |
| 6 | 5p | 36.993939 | -.00014176 |
| 7 | 3p | 70.341675 | .00000398 |
| 8 | 4p | 3.122312 | .00154312 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .438755 | < R2 > | .239099 | < 1/R > | 2.965450 | < 1/R**2 > | 12.280040 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.938852 | .37022562 |
| 2 | 2s | 6.561798 | -.82481042 |
| 3 | 3s | 5.699830 | -.29936578 |
| 4 | 4s | 26.261440 | .00214171 |
| 5 | 3s | 15.656347 | .00863806 |
| 6 | 2s | 3.389180 | -.01782999 |
| 7 | 5s | 59.512746 | .00003237 |
| 8 | 5s | 126.652577 | .00000166 |
| 9 | 5s | 1.388350 | -.00003030 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .474436 | < R2 > | .266782 | < 1/R > | 3.080961 | < 1/R**2 > | 39.076192 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.601478 | 1.00996693 |
| 2 | 2s | 21.987816 | -.01871943 |
| 3 | 3s | 12.487412 | .01845647 |
| 4 | 3s | 69.469817 | -.00010793 |
| 5 | 4s | 9.644514 | .00198347 |
| 6 | 4s | 53.793306 | -.00033072 |
| 7 | 5s | 13.665781 | -.00453904 |
| 8 | 2s | 103.618390 | -.00000474 |
| 9 | 3s | 4.908354 | .00019235 |
| 10 | 5s | 7.947534 | -.00026923 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097135 | < R2 > | .012682 | < 1/R > | 15.568066 | < 1/R**2 > | 488.886834 |
Total Energy= -392.97775660 a.u.
Kinetic Energy= 393.04447021 a.u.
Potential Energy= -786.02222681 a.u.
Virial Ratio = -1.99983026