(1s 2 2s 2 2p 3 ) 2 P F 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2121.
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 | 2.469521 | .73457090 |
| 2 | 2p | 4.623594 | .26002976 |
| 3 | 2p | 10.781402 | .00563630 |
| 4 | 3p | 1.667364 | .05216122 |
| 5 | 4p | 1.533492 | -.02073861 |
| 6 | 4p | 4.797026 | .02135809 |
| 7 | 5p | 21.059196 | -.00022326 |
| 8 | 5p | 1.388901 | .00365943 |
| ORB.ENERGY,a.u. | -2.002800 | ||
| NORM | 1.000000 | < R > | .897462 | < R2 > | 1.008103 | < 1/R > | 1.465153 | < 1/R**2 > | 3.039825 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.476970 | .31696434 |
| 2 | 2s | 3.334940 | -.84330416 |
| 3 | 3s | 2.760218 | -.26998730 |
| 4 | 4s | 11.343351 | .00569634 |
| 5 | 3s | 9.592108 | .01578303 |
| 6 | 5s | 3.952101 | -.00757099 |
| 7 | 5s | 23.110517 | .00041741 |
| ORB.ENERGY,a.u. | -2.543200 | ||
| NORM | 1.000000 | < R > | .918313 | < R2 > | 1.003529 | < 1/R > | 1.570001 | < 1/R**2 > | 10.084052 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.270928 | .68899420 |
| 2 | 1s | 12.217205 | .22146661 |
| 3 | 1s | 2.547369 | .00653573 |
| 4 | 2s | 9.066440 | .12786312 |
| 5 | 3s | 10.315684 | -.02771495 |
| 6 | 4s | 17.097430 | .00369162 |
| 7 | 5s | 4.623676 | -.00145288 |
| 8 | 5s | 57.090488 | -.00001657 |
| ORB.ENERGY,a.u. | -27.478000 |
| NORM | 1.000000 | < R > | .175479 | < R2 > | .041447 | < 1/R > | 8.637951 | < 1/R**2 > | 151.031242 |
Total Energy= -97.60519082 a.u.
Kinetic Energy= 97.32280209 a.u.
Potential Energy= -194.92799291 a.u.
Virial Ratio = -2.00290157