(1s 2 2s 2 2p 6 3s 2 3p 4 4d 1 ) 4 D Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4242.
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 | .562036 | .39708062 |
| 2 | 4d | .236212 | -.15751538 |
| 3 | 3d | 1.524417 | .57436216 |
| 4 | 4d | 2.545818 | -.16054146 |
| 5 | 5d | 2.032826 | -.24623312 |
| 6 | 5d | .328734 | -.84926162 |
| 7 | 3d | 7.137312 | .00339032 |
| ORB.ENERGY,a.u. | -.197620 | ||
| NORM | 1.000000 | < R > | 15.782062 | < R2 > | 298.533884 | < 1/R > | .107687 | < 1/R**2 > | .032449 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.579008 | .82837040 |
| 2 | 2p | 1.873231 | -1.07115893 |
| 3 | 3p | 4.232820 | -.38039729 |
| 4 | 2p | 9.693271 | .08030675 |
| 5 | 3p | 16.207594 | -.00239612 |
| 6 | 4p | 1.710039 | -.14404592 |
| 7 | 5p | 2.172681 | -.03640371 |
| 8 | 5p | 46.856046 | -.00004065 |
| 9 | 3p | 1.236620 | -.02393500 |
| 10 | 3p | .222834 | .00034792 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.715020 | < R2 > | 3.457262 | < 1/R > | .780318 | < 1/R**2 > | 1.347743 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185470 | .79181999 |
| 2 | 1s | 9.576302 | .16706922 |
| 3 | 2s | 5.069831 | -.64309398 |
| 4 | 3s | 2.567048 | .45960529 |
| 5 | 4s | 4.995512 | .04089821 |
| 6 | 2s | 9.830201 | -.15310584 |
| 7 | 2s | 16.813830 | -.00695025 |
| 8 | 5s | 1.651974 | -.04437199 |
| 9 | 4s | 29.006039 | .00054463 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.508708 | < R2 > | 2.626827 | < 1/R > | .900606 | < 1/R**2 > | 4.706730 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.397612 | .46616396 |
| 2 | 3p | 7.267657 | .51297781 |
| 3 | 4p | 5.782541 | .11686377 |
| 4 | 5p | 3.756018 | .00315906 |
| 5 | 2p | 19.421987 | .00433991 |
| 6 | 5p | 37.752515 | -.00021179 |
| 7 | 3p | 1.487315 | .00045276 |
| 8 | 4p | 102.833743 | .00000338 |
| 9 | 3p | 29.448386 | -.00015030 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405500 | < R2 > | .204047 | < 1/R > | 3.202654 | < 1/R**2 > | 14.286125 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.762064 | .37487455 |
| 2 | 2s | 6.933029 | -.76839187 |
| 3 | 3s | 6.440613 | -.16179708 |
| 4 | 4s | 28.136415 | .00174811 |
| 5 | 2s | 4.829954 | -.19791729 |
| 6 | 3s | 17.554411 | .00664219 |
| 7 | 4s | 2.907350 | -.00135569 |
| 8 | 5s | 1.264469 | -.00001894 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441488 | < R2 > | .230921 | < 1/R > | 3.315986 | < 1/R**2 > | 45.247287 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577214 | 1.01112547 |
| 2 | 2s | 20.729803 | -.01850388 |
| 3 | 3s | 15.044730 | .01709738 |
| 4 | 4s | 62.508926 | -.00037554 |
| 5 | 4s | 8.162583 | .00126696 |
| 6 | 5s | 80.844244 | .00010691 |
| 7 | 5s | 8.242549 | -.00055040 |
| 8 | 2s | 28.331799 | -.00339266 |
| 9 | 2s | 166.592175 | .00000210 |
| 10 | 3s | 2.260018 | -.00002163 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.560011 | < 1/R**2 > | 552.995749 |
Total Energy= -459.07937007 a.u.
Kinetic Energy= 459.08693227 a.u.
Potential Energy= -918.16630234 a.u.
Virial Ratio = -1.99998353