(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 1 S S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1041.
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 | .632461 | .52638393 |
| 2 | 5p | 1.220322 | .67423421 |
| 3 | 4p | 2.215673 | -.31197766 |
| 4 | 2p | 12.176475 | .00850145 |
| 5 | 5p | 4.999981 | -.05726088 |
| 6 | 3p | 9.483414 | .01814011 |
| 7 | 3p | .466147 | -.06049862 |
| 8 | 4p | .437065 | .01599682 |
| ORB.ENERGY,a.u. | -.467810 | ||
| NORM | 1.000000 | < R > | 4.680042 | < R2 > | 23.797796 | < 1/R > | .236421 | < 1/R**2 > | .076339 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.844050 | .32504835 |
| 2 | 2p | 1.947529 | -.16754615 |
| 3 | 3p | 2.159909 | -.97275659 |
| 4 | 2p | 9.293536 | .08472634 |
| 5 | 3p | 16.235343 | -.00219459 |
| 6 | 4p | 1.016264 | .18146220 |
| 7 | 4p | 28.763683 | -.00010567 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.612703 | < R2 > | 3.145939 | < 1/R > | .837532 | < 1/R**2 > | 1.544253 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.028664 | -.11013079 |
| 2 | 1s | 11.475524 | .19656015 |
| 3 | 1s | 56.204822 | .00010733 |
| 4 | 2s | 5.203288 | -.40293030 |
| 5 | 3s | 2.319601 | .93754104 |
| 6 | 4s | 3.805218 | .15099450 |
| 7 | 3s | 33.647885 | -.00062549 |
| 8 | 5s | 1.910163 | .01063400 |
| 9 | 4s | 1.799845 | .00495377 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.544903 | < R2 > | 2.722419 | < 1/R > | .875674 | < 1/R**2 > | 4.441468 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.581205 | .00322277 |
| 2 | 2p | 8.917150 | .44616562 |
| 3 | 3p | 6.902049 | .50726735 |
| 4 | 5p | 3.862798 | .00508294 |
| 5 | 4p | 5.528327 | .14870707 |
| 6 | 5p | 29.854121 | -.00020699 |
| 7 | 4p | 33.989592 | -.00017324 |
| 8 | 3p | 8.648001 | .00015497 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440149 | < R2 > | .240930 | < 1/R > | 2.958857 | < 1/R**2 > | 12.233986 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010357 | .36720706 |
| 2 | 2s | 6.304531 | -.76615603 |
| 3 | 3s | 5.326226 | -.16178563 |
| 4 | 4s | 23.933161 | .00245380 |
| 5 | 2s | 5.337809 | -.19447754 |
| 6 | 3s | 17.650600 | .00552156 |
| 7 | 4s | 3.756114 | -.00194657 |
| 8 | 5s | 46.519859 | .00010907 |
| 9 | 5s | 1.431852 | .00002473 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474462 | < R2 > | .266840 | < 1/R > | 3.081086 | < 1/R**2 > | 39.081685 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554812 | 1.01450152 |
| 2 | 2s | 20.546276 | -.02542393 |
| 3 | 3s | 12.085793 | .02046478 |
| 4 | 4s | 16.212253 | -.00018789 |
| 5 | 4s | 31.364993 | .00163384 |
| 6 | 2s | 67.349215 | .00001813 |
| 7 | 5s | 14.497313 | -.00547924 |
| 8 | 3s | 6.566468 | .00045508 |
| 9 | 4s | 3.963934 | -.00001788 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097136 | < R2 > | .012682 | < 1/R > | 15.567920 | < 1/R**2 > | 488.877413 |
Total Energy= -395.56683545 a.u.
Kinetic Energy= 395.52260691 a.u.
Potential Energy= -791.08944236 a.u.
Virial Ratio = -2.00011182