(1s 2 2s 2 2p 6 3s 1 4p 1 ) 3 P Mg 0
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 | .297754 | .96856203 |
| 2 | 2p | 3.880722 | .09141277 |
| 3 | 3p | 5.293381 | -.04451654 |
| 4 | 4p | .797359 | -.50782414 |
| 5 | 5p | .433887 | .42081101 |
| 6 | 3p | 1.113935 | -.38124593 |
| 7 | 4p | 7.295514 | .00709032 |
| 8 | 5p | 32.553365 | -.00002606 |
| ORB.ENERGY,a.u. | -.060855 | ||
| NORM | .999998 | < R > | 11.692257 | < R2 > | 153.972955 | < 1/R > | .110741 | < 1/R**2 > | .034201 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .225062 | -.00379123 |
| 2 | 1s | 4.171798 | .17654447 |
| 3 | 1s | 13.181212 | .01653248 |
| 4 | 2s | 4.933315 | -.34855799 |
| 5 | 3s | 1.164851 | .81528660 |
| 6 | 4s | 2.001117 | .22093161 |
| 7 | 5s | 5.394461 | -.05417974 |
| 8 | 4s | 41.461870 | -.00006951 |
| 9 | 3s | 22.596106 | .00020050 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 2.851036 | < R2 > | 9.314207 | < 1/R > | .453148 | < 1/R**2 > | 1.059306 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.303909 | .57434453 |
| 2 | 3p | 4.154176 | .36153388 |
| 3 | 4p | 3.842218 | .13400636 |
| 4 | 5p | 3.253596 | .04988692 |
| 5 | 2p | 12.056445 | .01557420 |
| 6 | 5p | 9.583283 | -.01354452 |
| 7 | 4p | 50.132462 | .00001684 |
| 8 | 3p | 1.648666 | .00342235 |
| 9 | 4p | .321505 | .00007202 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683700 | < R2 > | .594685 | < 1/R > | 1.953832 | < 1/R**2 > | 5.479187 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.367184 | .30372151 |
| 2 | 2s | 4.712171 | -.74625482 |
| 3 | 3s | 3.811446 | -.32888999 |
| 4 | 4s | 14.991735 | .02205109 |
| 5 | 3s | 22.603874 | .01087945 |
| 6 | 2s | 2.508062 | -.05461293 |
| 7 | 5s | 23.913190 | .00378798 |
| 8 | 5s | 1.424295 | -.00030905 |
| 9 | 2s | 35.237746 | .00106536 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690638 | < R2 > | .571670 | < 1/R > | 2.106977 | < 1/R**2 > | 18.368784 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601778 | 1.01578642 |
| 2 | 2s | 17.845976 | -.02479258 |
| 3 | 3s | 7.501375 | .02083242 |
| 4 | 4s | 18.439240 | -.00522810 |
| 5 | 3s | 13.249790 | .00742001 |
| 6 | 2s | 33.004952 | .00090589 |
| 7 | 5s | 9.404568 | -.00879694 |
| 8 | 4s | 3.777079 | .00013110 |
| 9 | 5s | 58.849805 | .00000325 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130596 | < R2 > | .022957 | < 1/R > | 11.597875 | < 1/R**2 > | 271.844700 |
Total Energy= -199.43046520 a.u.
Kinetic Energy= 199.43266688 a.u.
Potential Energy= -398.86313208 a.u.
Virial Ratio = -1.99998896