(1s 2 2s 2 2p 6 3s 2 4s 1 ) 2 S S 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2040.
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 | 12.339197 | .06402401 |
| 2 | 2s | 5.353433 | -.26511502 |
| 3 | 3s | 2.374317 | .74281722 |
| 4 | 4s | 1.188278 | -2.62486039 |
| 5 | 5s | 1.273112 | 1.46572250 |
| 6 | 5s | 15.969412 | -.00360681 |
| 7 | 3s | .609877 | .00512049 |
| 8 | 3s | 8.466794 | .02703934 |
| 9 | 4s | 33.490423 | .00013854 |
| ORB.ENERGY,a.u. | -.892820 | ||
| NORM | 1.000000 | < R > | 3.442273 | < R2 > | 13.230725 | < 1/R > | .387130 | < 1/R**2 > | 1.102001 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.399842 | 2.54204284 |
| 2 | 1s | 20.063074 | .01860282 |
| 3 | 2s | 5.754907 | -1.28688639 |
| 4 | 3s | 1.701850 | -.44234789 |
| 5 | 4s | 4.801491 | -.56680653 |
| 6 | 5s | 7.761287 | -.13132127 |
| 7 | 3s | 43.733347 | -.00006664 |
| 8 | 2s | 18.178566 | .00539041 |
| ORB.ENERGY,a.u. | -2.301000 | ||
| NORM | 1.000001 | < R > | 1.493994 | < R2 > | 2.539342 | < 1/R > | .908952 | < 1/R**2 > | 4.815280 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.789717 | .45709770 |
| 2 | 3p | 6.913179 | .48159894 |
| 3 | 5p | 5.506475 | .02848751 |
| 4 | 4p | 5.956629 | .12877457 |
| 5 | 2p | 17.860936 | .00508759 |
| 6 | 5p | 36.188058 | -.00034036 |
| 7 | 4p | 50.614928 | -.00005947 |
| 8 | 3p | 3.480582 | .00865279 |
| 9 | 4p | 1.538308 | -.00007361 |
| ORB.ENERGY,a.u. | -8.184600 | ||
| NORM | 1.000000 | < R > | .439339 | < R2 > | .239858 | < 1/R > | 2.962682 | < 1/R**2 > | 12.260532 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.015105 | .36772805 |
| 2 | 2s | 6.293645 | -.76676262 |
| 3 | 3s | 5.311706 | -.16135832 |
| 4 | 4s | 22.121009 | .00276326 |
| 5 | 2s | 5.406852 | -.19503179 |
| 6 | 3s | 18.928252 | .00510287 |
| 7 | 5s | 40.909493 | .00017332 |
| 8 | 5s | 1.846286 | .00059961 |
| 9 | 4s | 1.668864 | -.00057793 |
| 10 | 2s | 88.572769 | .00000260 |
| ORB.ENERGY,a.u. | -10.436000 | ||
| NORM | 1.000000 | < R > | .473469 | < R2 > | .265582 | < 1/R > | 3.087227 | < 1/R**2 > | 39.224489 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 74.388350 | .00019756 |
| 2 | 5s | 7.046569 | -.00175021 |
| 3 | 2s | 26.111533 | -.00352850 |
| 4 | 3s | 114.398307 | -.00001482 |
| 5 | 1s | 15.584839 | 1.01163680 |
| 6 | 2s | 19.819013 | -.01854093 |
| 7 | 3s | 14.036950 | .01696237 |
| 8 | 4s | 59.263943 | -.00056742 |
| 9 | 4s | 6.409325 | .00245887 |
| ORB.ENERGY,a.u. | -92.967000 |
| NORM | 1.000000 | < R > | .097125 | < R2 > | .012678 | < 1/R > | 15.569099 | < 1/R**2 > | 488.934129 |
Total Energy= -394.26078069 a.u.
Kinetic Energy= 394.26078619 a.u.
Potential Energy= -788.52156688 a.u.
Virial Ratio = -1.99999999