(1s 2 2s 2 2p 6 3s 1 3p 1 ) 3 P Mg 0
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 | 5p | .737055 | -.07357116 |
| 2 | 2p | 6.245373 | .07291536 |
| 3 | 3p | 3.321187 | .07257840 |
| 4 | 3p | 1.143388 | -.57199173 |
| 5 | 4p | 6.614871 | .04916097 |
| 6 | 4p | .897811 | -.44935882 |
| 7 | 5p | 8.223208 | -.01399820 |
| ORB.ENERGY,a.u. | -.174770 | ||
| NORM | 1.000000 | < R > | 4.068915 | < R2 > | 19.407039 | < 1/R > | .312825 | < 1/R**2 > | .203999 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .535833 | .11985192 |
| 2 | 1s | 3.702597 | .14701262 |
| 3 | 1s | 11.861420 | .02348393 |
| 4 | 2s | 4.688717 | -.33399357 |
| 5 | 3s | 1.000183 | .89997624 |
| 6 | 4s | 1.933158 | .21162560 |
| 7 | 5s | 5.180063 | -.05240547 |
| 8 | 4s | 1.094903 | -.19164601 |
| 9 | 3s | 32.089970 | -.00017031 |
| 10 | 2s | 52.751999 | -.00001689 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 3.107762 | < R2 > | 11.226841 | < 1/R > | .416117 | < 1/R**2 > | .864255 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.304307 | .57405238 |
| 2 | 3p | 4.153679 | .36169926 |
| 3 | 4p | 3.844119 | .13405730 |
| 4 | 5p | 3.253734 | .04989850 |
| 5 | 2p | 12.051514 | .01559220 |
| 6 | 5p | 9.577705 | -.01352305 |
| 7 | 4p | 50.213641 | .00001669 |
| 8 | 3p | 1.604175 | .00361927 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683861 | < R2 > | .595005 | < 1/R > | 1.953460 | < 1/R**2 > | 5.477350 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.367060 | .30359519 |
| 2 | 2s | 4.710255 | -.74622208 |
| 3 | 3s | 3.809318 | -.32896550 |
| 4 | 4s | 14.976962 | .02187545 |
| 5 | 3s | 22.543279 | .01090152 |
| 6 | 2s | 2.503332 | -.05450906 |
| 7 | 5s | 23.838193 | .00379812 |
| 8 | 5s | 1.255107 | -.00023050 |
| 9 | 2s | 35.131185 | .00106881 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690914 | < R2 > | .572144 | < 1/R > | 2.106093 | < 1/R**2 > | 18.354070 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601670 | 1.01578928 |
| 2 | 2s | 17.848539 | -.02479754 |
| 3 | 3s | 7.497626 | .02084893 |
| 4 | 4s | 18.452752 | -.00522636 |
| 5 | 3s | 13.251002 | .00741978 |
| 6 | 2s | 32.994075 | .00090841 |
| 7 | 5s | 9.399031 | -.00880663 |
| 8 | 4s | 3.754175 | .00013023 |
| 9 | 5s | 58.663381 | .00000316 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130599 | < R2 > | .022958 | < 1/R > | 11.597718 | < 1/R**2 > | 271.839204 |
Total Energy= -199.52046258 a.u.
Kinetic Energy= 199.54669102 a.u.
Potential Energy= -399.06715360 a.u.
Virial Ratio = -1.99986856