(1s 2 2s 2 2p 5 3p 1 ) 1 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1231.
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 | 4.798740 | .51787447 |
| 2 | 3p | 2.700434 | -1.15396960 |
| 3 | 4p | 7.600217 | -.07144079 |
| 4 | 2p | 11.696597 | .04157043 |
| 5 | 5p | 20.018845 | .00233457 |
| 6 | 4p | 27.867473 | .00019057 |
| 7 | 5p | 2.444408 | .00852622 |
| 8 | 3p | 1.718018 | -.00586317 |
| ORB.ENERGY,a.u. | -3.514300 | ||
| NORM | 1.000000 | < R > | 1.384996 | < R2 > | 2.190272 | < 1/R > | .967826 | < 1/R**2 > | 2.018232 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.372943 | 1.20367876 |
| 2 | 3p | 6.353367 | -.27464384 |
| 3 | 2p | 12.152768 | .07045817 |
| 4 | 4p | 14.640725 | .01043976 |
| 5 | 5p | 3.250454 | -.00100722 |
| 6 | 5p | 37.823554 | -.00013617 |
| 7 | 5p | 4.110240 | .00127256 |
| ORB.ENERGY,a.u. | -11.066000 | ||
| NORM | 1.000000 | < R > | .420683 | < R2 > | .217976 | < 1/R > | 3.066472 | < 1/R**2 > | 13.019149 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.869050 | .38181460 |
| 2 | 2s | 6.653824 | -.83772768 |
| 3 | 3s | 5.949610 | -.30391548 |
| 4 | 4s | 17.331051 | .00361865 |
| 5 | 3s | 17.417761 | .00747220 |
| 6 | 5s | 32.835661 | .00105412 |
| 7 | 5s | 5.291025 | -.00519773 |
| 8 | 4s | 39.525398 | .00025490 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463850 | < R2 > | .254133 | < 1/R > | 3.151882 | < 1/R**2 > | 40.753290 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.176433 | .92318842 |
| 2 | 1s | 22.290056 | .07310875 |
| 3 | 2s | 9.414593 | .02077312 |
| 4 | 3s | 11.623074 | -.02137069 |
| 5 | 4s | 14.345335 | .01079610 |
| 6 | 5s | 38.287498 | .00066664 |
| 7 | 4s | 82.863135 | -.00004318 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097030 | < R2 > | .012647 | < 1/R > | 15.578534 | < 1/R**2 > | 489.394024 |
Total Energy= -380.80762291 a.u.
Kinetic Energy= 380.79625266 a.u.
Potential Energy= -761.60387558 a.u.
Virial Ratio = -2.00002986