(1s 2 2s 2 2p 1 3p 1 ) 3 D Ne 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
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 | 3p | 1.871439 | -1.23003358 |
| 2 | 2p | 2.891261 | .56239908 |
| 3 | 2p | 7.083007 | .05059647 |
| 4 | 4p | 8.865822 | .01305691 |
| 5 | 5p | 5.062853 | -.03549269 |
| 6 | 3p | 21.080715 | .00007182 |
| ORB.ENERGY,a.u. | -1.703400 | ||
| NORM | 1.000000 | < R > | 2.046768 | < R2 > | 4.778686 | < 1/R > | .654102 | < 1/R**2 > | .893330 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.593412 | .86413048 |
| 2 | 2p | 5.505203 | .14101848 |
| 3 | 2p | 11.227899 | .00911937 |
| 4 | 3p | 4.185081 | -.00475078 |
| 5 | 4p | 3.278747 | .01284336 |
| 6 | 4p | 18.278446 | -.00065041 |
| ORB.ENERGY,a.u. | -1.703400 | ||
| NORM | 1.000000 | < R > | .660378 | < R2 > | .531286 | < 1/R > | 1.928869 | < 1/R**2 > | 5.084154 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.836438 | .32506592 |
| 2 | 2s | 3.404932 | -.80153354 |
| 3 | 3s | 5.093429 | -.28070122 |
| 4 | 4s | 17.400718 | .00347043 |
| 5 | 5s | 9.525142 | -.01505912 |
| 6 | 5s | 7.354911 | .01465366 |
| 7 | 4s | 35.254909 | .00008961 |
| 8 | 4s | 3.901032 | .01985734 |
| 9 | 3s | 1.261454 | -.00021336 |
| ORB.ENERGY,a.u. | -6.198000 | ||
| NORM | 1.000000 | < R > | .742737 | < R2 > | .648350 | < 1/R > | 1.951377 | < 1/R**2 > | 15.443176 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 9.269641 | .89184037 |
| 2 | 1s | 13.728258 | .10423018 |
| 3 | 1s | .887806 | -.00003235 |
| 4 | 2s | 7.436535 | .01539020 |
| 5 | 3s | 9.802884 | -.00793218 |
| 6 | 4s | 17.960750 | .00339768 |
| 7 | 5s | 9.323040 | -.00044445 |
| 8 | 5s | 29.578719 | .00032811 |
| ORB.ENERGY,a.u. | -38.512000 |
| NORM | 1.000000 | < R > | .156696 | < R2 > | .032969 | < 1/R > | 9.652510 | < 1/R**2 > | 188.213723 |
Total Energy= -117.58028310 a.u.
Kinetic Energy= 117.61377790 a.u.
Potential Energy= -235.19406100 a.u.
Virial Ratio = -1.99971521