(1s 2 2s 2 3s 1 ) 2 S Na 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2030.
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 | 3s- electron | |
| 1 | 1s | 8.766765 | .18853801 |
| 2 | 2s | 3.150281 | -1.07361227 |
| 3 | 3s | 2.589742 | 1.66776891 |
| 4 | 4s | 6.308516 | -.06212274 |
| 5 | 5s | 11.305384 | -.01425987 |
| 6 | 4s | 22.143964 | .00062575 |
| 7 | 5s | 2.554522 | -.00308623 |
| 8 | 4s | 1.571695 | .00036914 |
| ORB.ENERGY,a.u. | -3.299200 | ||
| NORM | 1.000000 | < R > | 1.611329 | < R2 > | 2.936675 | < 1/R > | .883537 | < 1/R**2 > | 4.644053 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.472774 | .36084218 |
| 2 | 2s | 4.146030 | -.79003628 |
| 3 | 3s | 5.978526 | -.28691015 |
| 4 | 5s | 6.403867 | -.01600219 |
| 5 | 4s | 16.718699 | .01715666 |
| 6 | 5s | 20.876281 | -.00555951 |
| 7 | 4s | 2.324060 | -.00109845 |
| 8 | 4s | 51.837074 | .00009745 |
| ORB.ENERGY,a.u. | -8.836200 | ||
| NORM | 1.000000 | < R > | .638054 | < R2 > | .476499 | < 1/R > | 2.284640 | < 1/R**2 > | 21.060972 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 10.348898 | .94522322 |
| 2 | 1s | 17.405581 | .05313170 |
| 3 | 2s | 10.510474 | .01985907 |
| 4 | 3s | 12.845851 | -.01571020 |
| 5 | 5s | 24.010003 | .00151737 |
| 6 | 4s | 55.708614 | -.00009049 |
| 7 | 5s | 2.846258 | -.00005172 |
| ORB.ENERGY,a.u. | -49.077000 |
| NORM | 1.000000 | < R > | .141489 | < R2 > | .026831 | < 1/R > | 10.670725 | < 1/R**2 > | 229.614858 |
Total Energy= -138.08365288 a.u.
Kinetic Energy= 138.08365012 a.u.
Potential Energy= -276.16730300 a.u.
Virial Ratio = -2.00000002