(1s 2 2s 2 2p 4 ) 1 D S 8+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1221.
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 | 6.077509 | 1.33860611 |
| 2 | 3p | 7.917287 | -.41352451 |
| 3 | 4p | 9.667260 | .06539241 |
| 4 | 5p | 5.938631 | .01445505 |
| 5 | 4p | 24.768973 | -.00176164 |
| 6 | 3p | 27.467392 | -.00062775 |
| ORB.ENERGY,a.u. | -13.611000 | ||
| NORM | 1.000000 | < R > | .405586 | < R2 > | .201558 | < 1/R > | 3.161406 | < 1/R**2 > | 13.745232 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.787560 | .39566024 |
| 2 | 2s | 6.662425 | -.88620208 |
| 3 | 3s | 6.092636 | -.25340345 |
| 4 | 4s | 46.582426 | -.00012451 |
| 5 | 3s | 17.506238 | .01293859 |
| 6 | 5s | 10.626148 | -.00758569 |
| 7 | 2s | 68.735257 | .00002210 |
| ORB.ENERGY,a.u. | -15.605000 | ||
| NORM | 1.000000 | < R > | .452194 | < R2 > | .240682 | < 1/R > | 3.235271 | < 1/R**2 > | 42.768072 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.159486 | .93709646 |
| 2 | 1s | 23.587574 | .06125753 |
| 3 | 2s | 13.080662 | .01878897 |
| 4 | 3s | 19.162406 | -.01497165 |
| 5 | 4s | 29.326609 | .00265147 |
| 6 | 5s | 54.009585 | .00009475 |
| 7 | 5s | 11.015061 | .00065170 |
| ORB.ENERGY,a.u. | -100.270000 |
| NORM | 1.000000 | < R > | .096880 | < R2 > | .012599 | < 1/R > | 15.593783 | < 1/R**2 > | 490.133971 |
Total Energy= -365.26146608 a.u.
Kinetic Energy= 365.00701961 a.u.
Potential Energy= -730.26848569 a.u.
Virial Ratio = -2.00069710