(1s 2 2s 2 2p 5 3p 1 ) 3 S P 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3031.
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 | 3p- electron | |
| 1 | 2p | 4.695483 | .50955508 |
| 2 | 3p | 2.434768 | -1.11662234 |
| 3 | 4p | 7.168846 | -.07762882 |
| 4 | 2p | 11.536180 | .03233005 |
| 5 | 5p | 18.629673 | .00185847 |
| 6 | 5p | 1.894986 | -.00133948 |
| ORB.ENERGY,a.u. | -2.743300 | ||
| NORM | 1.000000 | < R > | 1.514773 | < R2 > | 2.636084 | < 1/R > | .902133 | < 1/R**2 > | 1.805303 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.279770 | 1.36400429 |
| 2 | 3p | 4.840060 | -.51512931 |
| 3 | 2p | 10.142767 | .13494825 |
| 4 | 4p | 11.820400 | .02032662 |
| 5 | 5p | 2.974395 | .03001345 |
| 6 | 4p | 2.697214 | -.03594804 |
| 7 | 5p | 36.174019 | -.00018291 |
| 8 | 3p | 23.288844 | -.00026150 |
| ORB.ENERGY,a.u. | -8.867500 | ||
| NORM | 1.000000 | < R > | .462018 | < R2 > | .264387 | < 1/R > | 2.806513 | < 1/R**2 > | 10.958716 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.144279 | .37113627 |
| 2 | 2s | 6.139924 | -.83307170 |
| 3 | 3s | 5.420651 | -.30258972 |
| 4 | 4s | 17.931930 | .00428059 |
| 5 | 3s | 17.343850 | .00696542 |
| 6 | 5s | 35.603826 | .00049004 |
| 7 | 5s | 4.762161 | -.00518909 |
| 8 | 4s | 1.441381 | -.00002720 |
| ORB.ENERGY,a.u. | -10.202000 | ||
| NORM | 1.000000 | < R > | .502730 | < R2 > | .298992 | < 1/R > | 2.904165 | < 1/R**2 > | 34.636486 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.202925 | .92358457 |
| 2 | 1s | 21.026118 | .07267863 |
| 3 | 2s | 8.676898 | .02079394 |
| 4 | 3s | 10.776596 | -.02096809 |
| 5 | 4s | 13.443099 | .01071776 |
| 6 | 5s | 35.739093 | .00073532 |
| 7 | 4s | 78.202288 | -.00004519 |
| ORB.ENERGY,a.u. | -82.286000 |
| NORM | 1.000000 | < R > | .103690 | < R2 > | .014448 | < 1/R > | 14.583515 | < 1/R**2 > | 429.058321 |
Total Energy= -328.97393794 a.u.
Kinetic Energy= 329.05789678 a.u.
Potential Energy= -658.03183472 a.u.
Virial Ratio = -1.99974485