(1s 2 2s 2 2p 4 ) 1 S F +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1021.
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 | 2.231499 | .72364790 |
| 2 | 2p | 4.137235 | .28524277 |
| 3 | 2p | 8.422517 | .01959504 |
| 4 | 3p | 2.437256 | -.02047014 |
| 5 | 4p | 2.031862 | .07006367 |
| 6 | 5p | 11.079613 | .00369490 |
| ORB.ENERGY,a.u. | -.966130 | ||
| NORM | 1.000000 | < R > | .988993 | < R2 > | 1.250971 | < 1/R > | 1.360751 | < 1/R**2 > | 2.682396 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.537510 | .30076934 |
| 2 | 2s | 3.243008 | -.83609849 |
| 3 | 3s | 2.574154 | -.27483014 |
| 4 | 4s | 10.858007 | .01153334 |
| 5 | 3s | 11.746902 | .00850411 |
| 6 | 5s | 3.683219 | -.01636547 |
| 7 | 4s | 3.999154 | .01447643 |
| 8 | 3s | 1.847351 | -.00890662 |
| 9 | 4s | 34.418862 | -.00010091 |
| ORB.ENERGY,a.u. | -1.920100 | ||
| NORM | 1.000000 | < R > | .957920 | < R2 > | 1.101472 | < 1/R > | 1.508394 | < 1/R**2 > | 9.357271 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.095090 | .85132790 |
| 2 | 1s | 11.696303 | .15632511 |
| 3 | 2s | 9.157747 | -.00605209 |
| 4 | 3s | 5.463320 | .00390418 |
| 5 | 4s | 17.206975 | .00406833 |
| 6 | 5s | 87.053646 | -.00000452 |
| 7 | 3s | 8.547133 | -.00087343 |
| 8 | 5s | 3.430705 | .00022119 |
| ORB.ENERGY,a.u. | -26.471000 |
| NORM | 1.000000 | < R > | .175639 | < R2 > | .041545 | < 1/R > | 8.633346 | < 1/R**2 > | 150.910910 |
Total Energy= -98.82873674 a.u.
Kinetic Energy= 98.57570299 a.u.
Potential Energy= -197.40443974 a.u.
Virial Ratio = -2.00256690