(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 D S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 3d- electron | |
| 1 | 3d | 1.200876 | 1.18617340 |
| 2 | 4d | 1.392721 | -.32670885 |
| 3 | 3d | 2.638666 | .34819555 |
| 4 | 4d | 3.158874 | -.14274357 |
| 5 | 5d | 5.765845 | -.01456741 |
| 6 | 3d | 8.109232 | .00539241 |
| ORB.ENERGY,a.u. | -.618060 | ||
| NORM | 1.000000 | < R > | 2.515752 | < R2 > | 7.574006 | < 1/R > | .495236 | < 1/R**2 > | .323490 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.666298 | .31166314 |
| 2 | 2p | 1.455447 | -.49943939 |
| 3 | 3p | 2.228071 | -.58917499 |
| 4 | 2p | 9.084558 | .08561355 |
| 5 | 3p | 15.660190 | -.00258545 |
| 6 | 4p | 1.564374 | .05852212 |
| 7 | 5p | 2.011760 | -.05599869 |
| 8 | 4p | 102.501791 | .00001886 |
| 9 | 5p | 138.440975 | -.00001176 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.721690 | < R2 > | 3.423244 | < 1/R > | .772304 | < 1/R**2 > | 1.317237 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.629245 | -.25870133 |
| 2 | 1s | 11.536387 | .18534355 |
| 3 | 1s | 59.324873 | .00008907 |
| 4 | 2s | 5.279259 | -.23150683 |
| 5 | 3s | 2.343068 | .92996161 |
| 6 | 4s | 3.994263 | .13993111 |
| 7 | 3s | 34.040402 | -.00062032 |
| 8 | 5s | 2.152528 | .06417942 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.574267 | < R2 > | 2.835980 | < 1/R > | .859059 | < 1/R**2 > | 4.265457 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 23.566568 | .00138696 |
| 2 | 2p | 8.953817 | .44895013 |
| 3 | 3p | 6.898727 | .50975620 |
| 4 | 5p | 3.948713 | .00554546 |
| 5 | 4p | 5.526589 | .14737248 |
| 6 | 5p | 19.418079 | -.00166395 |
| 7 | 4p | 25.878285 | -.00091778 |
| 8 | 3p | 7.493494 | -.00050612 |
| 9 | 4p | 1.915048 | .00046914 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440182 | < R2 > | .241032 | < 1/R > | 2.959099 | < 1/R**2 > | 12.236837 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.009919 | .36725120 |
| 2 | 2s | 6.305310 | -.76621933 |
| 3 | 3s | 5.319923 | -.16189953 |
| 4 | 4s | 23.654519 | .00247754 |
| 5 | 2s | 5.339433 | -.19450975 |
| 6 | 3s | 17.839321 | .00547157 |
| 7 | 4s | 3.545649 | -.00191596 |
| 8 | 5s | 45.493027 | .00011595 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474469 | < R2 > | .266871 | < 1/R > | 3.081233 | < 1/R**2 > | 39.086112 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.555071 | 1.01449700 |
| 2 | 2s | 20.543241 | -.02542057 |
| 3 | 3s | 12.095114 | .02044469 |
| 4 | 4s | 16.279165 | -.00018752 |
| 5 | 4s | 31.387507 | .00163504 |
| 6 | 2s | 66.835005 | .00001850 |
| 7 | 5s | 14.516703 | -.00546886 |
| 8 | 3s | 6.588420 | .00045240 |
| 9 | 4s | 3.444443 | -.00001164 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097133 | < R2 > | .012681 | < 1/R > | 15.568266 | < 1/R**2 > | 488.894661 |
Total Energy= -395.71781852 a.u.
Kinetic Energy= 395.69617871 a.u.
Potential Energy= -791.41399723 a.u.
Virial Ratio = -2.00005469