(1s 2 2s 2 2p 6 3s 2 3p 4 4d 1 ) 2 F Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2342.
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 | .680482 | .72475702 |
| 2 | 4d | .581134 | -1.26741880 |
| 3 | 3d | 3.516865 | .17536463 |
| 4 | 4d | 6.363825 | -.03133782 |
| 5 | 5d | 5.024143 | -.05275731 |
| 6 | 5d | .911363 | -.26071626 |
| 7 | 3d | 1.667274 | .19302152 |
| ORB.ENERGY,a.u. | -.343130 | ||
| NORM | 1.000000 | < R > | 7.897999 | < R2 > | 72.811477 | < 1/R > | .190925 | < 1/R**2 > | .085733 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.891421 | .92338750 |
| 2 | 2p | 1.986674 | -1.17329836 |
| 3 | 3p | 4.611816 | -.45582825 |
| 4 | 2p | 10.499986 | .08073314 |
| 5 | 3p | 18.134150 | -.00187380 |
| 6 | 5p | 2.174600 | -.05748190 |
| 7 | 4p | 3.898813 | -.02053177 |
| 8 | 5p | .806857 | .00061743 |
| 9 | 5p | 47.507683 | -.00004345 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.479387 | < R2 > | 2.551589 | < 1/R > | .905955 | < 1/R**2 > | 1.808876 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.436427 | .76649428 |
| 2 | 1s | 10.000871 | .17963796 |
| 3 | 2s | 5.340590 | -.72844915 |
| 4 | 3s | 2.820511 | .52482610 |
| 5 | 4s | 5.818850 | .06955239 |
| 6 | 2s | 10.535345 | -.16843742 |
| 7 | 2s | 18.456841 | -.00539347 |
| 8 | 5s | 1.897086 | -.03013106 |
| 9 | 4s | 30.483480 | .00054949 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.345638 | < R2 > | 2.079347 | < 1/R > | 1.014985 | < 1/R**2 > | 6.044002 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.897627 | .47265861 |
| 2 | 3p | 8.064399 | .47420295 |
| 3 | 4p | 6.705119 | .14351773 |
| 4 | 5p | 5.298384 | .00961852 |
| 5 | 2p | 20.011653 | .00691685 |
| 6 | 5p | 15.405879 | -.00705365 |
| 7 | 3p | 48.574891 | .00003735 |
| 8 | 3p | 2.253833 | .00149115 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375298 | < R2 > | .174360 | < 1/R > | 3.450721 | < 1/R**2 > | 16.533069 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489793 | .38361845 |
| 2 | 2s | 7.544876 | -.80324950 |
| 3 | 3s | 6.939215 | -.26218950 |
| 4 | 4s | 30.442428 | .00159081 |
| 5 | 3s | 17.954923 | .00715968 |
| 6 | 2s | 4.310486 | -.08028374 |
| 7 | 5s | 3.286711 | -.01148269 |
| 8 | 4s | 2.973451 | .01403252 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411771 | < R2 > | .200656 | < 1/R > | 3.559431 | < 1/R**2 > | 52.088975 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580861 | 1.00985954 |
| 2 | 2s | 22.409929 | -.01728692 |
| 3 | 3s | 14.921207 | .01753992 |
| 4 | 4s | 51.142123 | -.00050670 |
| 5 | 4s | 12.551173 | .00288835 |
| 6 | 5s | 60.166504 | .00012288 |
| 7 | 5s | 16.004937 | -.00409521 |
| 8 | 2s | 34.438788 | -.00228522 |
| 9 | 2s | 85.516676 | .00004378 |
| 10 | 5s | 3.785467 | -.00002699 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086097 | < R2 > | .009958 | < 1/R > | 17.554103 | < 1/R**2 > | 621.173185 |
Total Energy= -525.46646435 a.u.
Kinetic Energy= 525.46161411 a.u.
Potential Energy= -1050.92807846 a.u.
Virial Ratio = -2.00000923