(1s 2 2s 2 2p 6 3s 1 5s 1 ) 3 S Mg 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3050.
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 | 5s- electron | |
| 1 | 1s | 10.483887 | .01198816 |
| 2 | 2s | 3.545119 | -.04537706 |
| 3 | 3s | 1.319977 | .18303913 |
| 4 | 4s | .557667 | -.87653960 |
| 5 | 5s | .327534 | 1.19324924 |
| 6 | 4s | 9.142672 | -.00339655 |
| 7 | 3s | 9.296074 | -.00119836 |
| 8 | 3s | .544072 | .14925097 |
| 9 | 2s | .081756 | .00190267 |
| 10 | 5s | 67.405077 | -.00000202 |
| ORB.ENERGY,a.u. | -.043219 | ||
| NORM | .999998 | < R > | 17.559429 | < R2 > | 344.963265 | < 1/R > | .074119 | < 1/R**2 > | .037006 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .837391 | 1.18852673 |
| 2 | 1s | 11.529488 | .03587944 |
| 3 | 2s | 4.376108 | -.47019293 |
| 4 | 3s | 2.813864 | -.44577919 |
| 5 | 4s | 1.390433 | .30536540 |
| 6 | 5s | 5.620676 | -.03716311 |
| 7 | 4s | 9.962758 | -.00829609 |
| 8 | 2s | 62.911148 | .00000379 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 2.838859 | < R2 > | 9.242999 | < 1/R > | .455803 | < 1/R**2 > | 1.076471 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.303968 | .57433235 |
| 2 | 3p | 4.154213 | .36152924 |
| 3 | 4p | 3.841998 | .13400675 |
| 4 | 5p | 3.252511 | .04990088 |
| 5 | 2p | 12.053253 | .01557619 |
| 6 | 5p | 9.583897 | -.01353494 |
| 7 | 4p | 48.166532 | .00001807 |
| 8 | 3p | 1.660222 | .00342022 |
| 9 | 3p | 57.796026 | .00000119 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683708 | < R2 > | .594708 | < 1/R > | 1.953832 | < 1/R**2 > | 5.479215 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.367823 | .30371652 |
| 2 | 2s | 4.712265 | -.74623716 |
| 3 | 3s | 3.811994 | -.32886245 |
| 4 | 4s | 15.000642 | .02205189 |
| 5 | 3s | 22.613087 | .01087778 |
| 6 | 2s | 2.508005 | -.05461563 |
| 7 | 5s | 23.911616 | .00378857 |
| 8 | 5s | 1.518295 | -.00032284 |
| 9 | 2s | 35.236549 | .00106650 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690595 | < R2 > | .571599 | < 1/R > | 2.107127 | < 1/R**2 > | 18.371331 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601798 | 1.01578584 |
| 2 | 2s | 17.845506 | -.02479155 |
| 3 | 3s | 7.502061 | .02082934 |
| 4 | 4s | 18.436582 | -.00522844 |
| 5 | 3s | 13.249476 | .00742004 |
| 6 | 2s | 33.006917 | .00090541 |
| 7 | 5s | 9.405578 | -.00879522 |
| 8 | 4s | 3.783782 | .00013126 |
| 9 | 5s | 58.845340 | .00000327 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130595 | < R2 > | .022956 | < 1/R > | 11.597904 | < 1/R**2 > | 271.845706 |
Total Energy= -199.41415122 a.u.
Kinetic Energy= 199.41495608 a.u.
Potential Energy= -398.82910730 a.u.
Virial Ratio = -1.99999596