(1s 2 2s 1 5s 1 ) 3 S B +
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 | 4.276213 | .04496740 |
| 2 | 2s | .699326 | -1.08804642 |
| 3 | 3s | .743446 | 2.10779729 |
| 4 | 4s | .467415 | -4.23123401 |
| 5 | 5s | .448362 | 4.17841467 |
| 6 | 4s | 2.992161 | -.02870179 |
| 7 | 5s | 9.505849 | .00090003 |
| 8 | 4s | .378222 | -.32841215 |
| 9 | 3s | 1.185233 | .10230644 |
| 10 | 2s | 11.052568 | -.00015531 |
| ORB.ENERGY,a.u. | -.098498 | ||
| NORM | 1.000005 | < R > | 15.285181 | < R2 > | 261.269777 | < 1/R > | .091553 | < 1/R**2 > | .074035 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.467482 | .27577932 |
| 2 | 2s | 1.587362 | -.76600833 |
| 3 | 3s | 2.221076 | -.28579709 |
| 4 | 4s | 5.887963 | .01418157 |
| 5 | 3s | 5.955159 | .01738991 |
| 6 | 5s | 3.799729 | -.01094098 |
| 7 | 5s | 25.901041 | -.00008309 |
| 8 | 4s | 1.426255 | .00622945 |
| ORB.ENERGY,a.u. | -.975460 | ||
| NORM | 1.000000 | < R > | 1.635935 | < R2 > | 3.127102 | < 1/R > | .863695 | < 1/R**2 > | 2.985996 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.319755 | .88585741 |
| 2 | 1s | 7.281789 | .12609109 |
| 3 | 2s | 3.524884 | .01723752 |
| 4 | 3s | 5.651465 | -.02258718 |
| 5 | 4s | 9.115548 | .00668973 |
| 6 | 5s | 5.272322 | -.00682309 |
| 7 | 5s | 36.923282 | -.00002349 |
| 8 | 5s | 2.495426 | .00049171 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325233 | < R2 > | .142700 | < 1/R > | 4.680392 | < 1/R**2 > | 44.629197 |
Total Energy= -23.47346157 a.u.
Kinetic Energy= 23.47447753 a.u.
Potential Energy= -46.94793909 a.u.
Virial Ratio = -1.99995672