(1s 2 2s 2 2p 2 4d 1 ) 4 P O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4142.
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 | 4d- electron | |
| 1 | 3d | .605427 | 1.30539899 |
| 2 | 4d | .499351 | -1.73237914 |
| 3 | 3d | 2.381020 | .01316811 |
| 4 | 5d | 1.083667 | -.05335416 |
| 5 | 4d | 5.838447 | .00060186 |
| 6 | 5d | 16.693600 | .00003828 |
| 7 | 3d | 16.935571 | .00001087 |
| ORB.ENERGY,a.u. | -.128190 | ||
| NORM | 1.000001 | < R > | 10.176222 | < R2 > | 118.774732 | < 1/R > | .131086 | < 1/R**2 > | .028684 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.265805 | .83210227 |
| 2 | 2p | 4.062517 | .20924616 |
| 3 | 2p | 9.001407 | .00906092 |
| 4 | 3p | 1.725149 | .02895396 |
| 5 | 4p | 2.790422 | -.03870667 |
| 6 | 5p | 18.528798 | -.00027619 |
| 7 | 5p | 1.851339 | -.00519153 |
| 8 | 4p | 74.319428 | .00000213 |
| ORB.ENERGY,a.u. | -1.836400 | ||
| NORM | 1.000000 | < R > | .984894 | < R2 > | 1.200510 | < 1/R > | 1.318656 | < 1/R**2 > | 2.432741 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.680326 | .31137000 |
| 2 | 2s | 2.923657 | -.84309211 |
| 3 | 3s | 2.525025 | -.26494633 |
| 4 | 4s | 9.709393 | .01831937 |
| 5 | 3s | 11.228118 | .00704088 |
| 6 | 5s | 2.643536 | -.00649694 |
| 7 | 5s | 19.814764 | .00060532 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034198 | < R2 > | 1.269269 | < 1/R > | 1.388087 | < 1/R**2 > | 7.840782 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.340008 | .73695230 |
| 2 | 1s | 10.790486 | .19547125 |
| 3 | 1s | 2.223348 | .00410066 |
| 4 | 2s | 7.734135 | .09950871 |
| 5 | 3s | 8.868751 | -.02277573 |
| 6 | 4s | 15.077137 | .00462974 |
| 7 | 5s | 3.863656 | -.00080382 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198213 | < R2 > | .052886 | < 1/R > | 7.650526 | < 1/R**2 > | 118.574769 |
Total Energy= -73.22879521 a.u.
Kinetic Energy= 73.22838951 a.u.
Potential Energy= -146.45718472 a.u.
Virial Ratio = -2.00000554