(1s 2 2s 2 2p 1 4p 1 ) 3 S O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3041.
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 | 2.134981 | .24566487 |
| 2 | 3p | .941205 | -1.67129397 |
| 3 | 4p | .828560 | 1.89255334 |
| 4 | 5p | 4.047182 | -.01515128 |
| 5 | 2p | 4.606739 | .04484461 |
| 6 | 5p | 1.081170 | .18861627 |
| 7 | 3p | 8.207437 | -.00275494 |
| ORB.ENERGY,a.u. | -.338460 | ||
| NORM | 1.000001 | < R > | 6.358509 | < R2 > | 45.660290 | < 1/R > | .216888 | < 1/R**2 > | .133173 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.622866 | .80705486 |
| 2 | 2p | 3.920727 | .20494885 |
| 3 | 2p | 9.345283 | .00742094 |
| 4 | 3p | 4.739582 | -.02665348 |
| 5 | 4p | 2.642902 | .03802625 |
| 6 | 4p | 13.834322 | -.00073374 |
| 7 | 5p | .970414 | -.00026672 |
| ORB.ENERGY,a.u. | -2.615100 | ||
| NORM | 1.000000 | < R > | .907139 | < R2 > | 1.007589 | < 1/R > | 1.413670 | < 1/R**2 > | 2.755800 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.290802 | .28750316 |
| 2 | 2s | 2.414232 | -.76585258 |
| 3 | 3s | 4.064723 | -.28621233 |
| 4 | 4s | 15.217820 | .00089955 |
| 5 | 5s | 8.248648 | -.02126108 |
| 6 | 5s | 2.837289 | .03153630 |
| 7 | 4s | 15.721091 | .00074617 |
| 8 | 4s | .892956 | .00029455 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .984554 | < R2 > | 1.142295 | < 1/R > | 1.459084 | < 1/R**2 > | 8.621076 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.354661 | .73304867 |
| 2 | 1s | 10.722480 | .19849626 |
| 3 | 1s | 3.657106 | .00410952 |
| 4 | 2s | 7.715167 | .09853772 |
| 5 | 3s | 8.695590 | -.02315073 |
| 6 | 4s | 14.571691 | .00532225 |
| 7 | 5s | 28.688060 | .00014052 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197816 | < R2 > | .052620 | < 1/R > | 7.659777 | < 1/R**2 > | 118.791648 |
Total Energy= -71.43244606 a.u.
Kinetic Energy= 71.43313207 a.u.
Potential Energy= -142.86557813 a.u.
Virial Ratio = -1.99999040