(1s 2 2s 2 2p 6 3s 1 4s 1 ) 1 S Mg 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1040.
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 | 4s- electron | |
| 1 | 1s | 9.683477 | .03434237 |
| 2 | 2s | 4.306653 | -.10758969 |
| 3 | 3s | 1.228543 | .39071419 |
| 4 | 4s | .537618 | -.85448600 |
| 5 | 5s | 3.000841 | .03606926 |
| 6 | 5s | .846203 | -.18247596 |
| 7 | 4s | 16.860981 | .00044522 |
| 8 | 3s | .319700 | -.03662507 |
| ORB.ENERGY,a.u. | -.067513 | ||
| NORM | 1.000000 | < R > | 8.217051 | < R2 > | 76.447621 | < 1/R > | .162770 | < 1/R**2 > | .212064 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | .803527 | .95094183 |
| 2 | 1s | 10.275257 | .04570900 |
| 3 | 2s | 4.129762 | -.38702969 |
| 4 | 3s | 2.957199 | -.34325315 |
| 5 | 4s | 1.446430 | .39562073 |
| 6 | 5s | .469590 | .05048269 |
| 7 | 5s | 20.611007 | .00163637 |
| 8 | 2s | 6.810410 | -.03540754 |
| 9 | 4s | 28.625683 | .00048902 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 2.913651 | < R2 > | 9.989515 | < 1/R > | .443768 | < 1/R**2 > | .979524 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.304588 | .57410378 |
| 2 | 3p | 4.153817 | .36174532 |
| 3 | 4p | 3.840024 | .13412154 |
| 4 | 5p | 3.243579 | .05008471 |
| 5 | 2p | 12.054345 | .01557058 |
| 6 | 5p | 9.583347 | -.01348033 |
| 7 | 4p | 50.697123 | .00001654 |
| 8 | 3p | 1.618810 | .00347538 |
| 9 | 4p | 1.135619 | -.00016390 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683941 | < R2 > | .595244 | < 1/R > | 1.953469 | < 1/R**2 > | 5.477684 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.937666 | .32367442 |
| 2 | 2s | 4.667629 | -.77618255 |
| 3 | 3s | 3.728525 | -.34172101 |
| 4 | 4s | 16.046680 | .01088071 |
| 5 | 3s | 23.738497 | .00174177 |
| 6 | 2s | 1.925167 | -.01527647 |
| 7 | 5s | 28.623371 | .00080707 |
| 8 | 5s | 1.134162 | -.00487069 |
| 9 | 4s | .966040 | .00491537 |
| 10 | 2s | 60.246850 | .00001444 |
| 11 | 3s | .317838 | .00037355 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690572 | < R2 > | .571609 | < 1/R > | 2.107275 | < 1/R**2 > | 18.374055 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601836 | 1.01578452 |
| 2 | 2s | 17.844690 | -.02478943 |
| 3 | 3s | 7.503170 | .02082430 |
| 4 | 4s | 18.431852 | -.00522901 |
| 5 | 3s | 13.248998 | .00742010 |
| 6 | 2s | 33.010379 | .00090453 |
| 7 | 5s | 9.407282 | -.00879222 |
| 8 | 4s | 3.778524 | .00013182 |
| 9 | 5s | 58.685753 | .00000331 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130594 | < R2 > | .022956 | < 1/R > | 11.597956 | < 1/R**2 > | 271.847511 |
Total Energy= -199.45383832 a.u.
Kinetic Energy= 199.47508970 a.u.
Potential Energy= -398.92892801 a.u.
Virial Ratio = -1.99989346