(1s 2 2s 2 2p 3 ) 4 S S 9+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4021.
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 | 2p- electron | |
| 1 | 2p | 6.107247 | 1.19136305 |
| 2 | 3p | 7.412240 | -.20981083 |
| 3 | 2p | 15.303801 | .01915694 |
| 4 | 4p | 17.127355 | .00348846 |
| 5 | 5p | 35.264125 | -.00026070 |
| 6 | 5p | 4.790205 | .01241768 |
| 7 | 4p | 4.289550 | -.01474224 |
| ORB.ENERGY,a.u. | -16.490000 | ||
| NORM | 1.000000 | < R > | .389559 | < R2 > | .184788 | < 1/R > | 3.267633 | < 1/R**2 > | 14.566856 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.729372 | .40750910 |
| 2 | 2s | 6.843013 | -.85618568 |
| 3 | 3s | 6.736678 | -.28455329 |
| 4 | 4s | 26.807487 | .00199637 |
| 5 | 3s | 15.252152 | .01367362 |
| 6 | 5s | 6.764873 | -.01707928 |
| ORB.ENERGY,a.u. | -17.188000 | ||
| NORM | 1.000000 | < R > | .442536 | < R2 > | .229966 | < 1/R > | 3.309343 | < 1/R**2 > | 44.595748 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.099377 | .93002978 |
| 2 | 1s | 23.449509 | .06880539 |
| 3 | 2s | 14.466450 | .01976997 |
| 4 | 3s | 18.630458 | -.01483469 |
| 5 | 5s | 36.546011 | .00098939 |
| 6 | 4s | 23.768250 | -.00094376 |
| 7 | 5s | 12.414814 | .00085577 |
| 8 | 3s | 56.965125 | -.00011034 |
| ORB.ENERGY,a.u. | -102.910000 |
| NORM | 1.000000 | < R > | .096733 | < R2 > | .012552 | < 1/R > | 15.608682 | < 1/R**2 > | 490.858256 |
Total Energy= -351.40427921 a.u.
Kinetic Energy= 351.40428383 a.u.
Potential Energy= -702.80856304 a.u.
Virial Ratio = -1.99999999