(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 F P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3342.
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 | .560076 | .95559877 |
| 2 | 4d | .574807 | -2.09899527 |
| 3 | 3d | 1.312721 | .66156931 |
| 4 | 4d | 1.618387 | -.34516173 |
| 5 | 5d | 3.061291 | -.01934181 |
| 6 | 5d | .620333 | .24508912 |
| 7 | 3d | 5.848868 | .00681511 |
| 8 | 4d | 23.705387 | .00001375 |
| 9 | 5d | .363308 | -.00134454 |
| ORB.ENERGY,a.u. | -.153140 | ||
| NORM | .999999 | < R > | 8.384335 | < R2 > | 80.098418 | < 1/R > | .161125 | < 1/R**2 > | .049963 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.872968 | .31322162 |
| 2 | 2p | 1.387832 | -.75673885 |
| 3 | 3p | 1.797830 | -.35218938 |
| 4 | 2p | 7.709797 | .11287558 |
| 5 | 3p | 10.967326 | -.01135930 |
| 6 | 4p | .859711 | -.00665194 |
| 7 | 5p | 19.074110 | .00106558 |
| 8 | 5p | .942317 | .01180633 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.991374 | < R2 > | 4.577174 | < 1/R > | .662233 | < 1/R**2 > | .968107 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.449059 | -.16855887 |
| 2 | 1s | 10.786326 | .17424974 |
| 3 | 1s | 59.348328 | .00007778 |
| 4 | 2s | 4.753439 | -.27189256 |
| 5 | 3s | 1.975303 | .87265039 |
| 6 | 4s | 3.385494 | .18962951 |
| 7 | 3s | 31.376275 | -.00087281 |
| 8 | 5s | 1.820151 | .02734874 |
| 9 | 4s | .633204 | -.00020345 |
| 10 | 4s | 43.886645 | .00008879 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.775290 | < R2 > | 3.608036 | < 1/R > | .755042 | < 1/R**2 > | 3.241784 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924468 | .47489114 |
| 2 | 3p | 6.070952 | .49853618 |
| 3 | 4p | 4.809104 | .12604021 |
| 4 | 5p | 3.135347 | .00311797 |
| 5 | 2p | 15.365770 | .00812285 |
| 6 | 4p | 26.421858 | -.00068387 |
| 7 | 3p | 32.739838 | -.00008224 |
| 8 | 3p | 1.062306 | .00004541 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482927 | < R2 > | .291158 | < 1/R > | 2.708400 | < 1/R**2 > | 10.298212 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195234 | .36022241 |
| 2 | 2s | 5.445963 | -.77637417 |
| 3 | 3s | 4.879759 | -.17107553 |
| 4 | 5s | 24.142919 | .00152332 |
| 5 | 2s | 6.753541 | -.17542463 |
| 6 | 3s | 15.562904 | .00745503 |
| 7 | 4s | 3.759616 | -.00390087 |
| 8 | 4s | 28.477530 | .00132965 |
| 9 | 5s | 1.823134 | -.00005434 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514741 | < R2 > | .314640 | < 1/R > | 2.836439 | < 1/R**2 > | 33.158104 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560858 | 1.01529173 |
| 2 | 2s | 19.685280 | -.02550225 |
| 3 | 3s | 11.157578 | .01966641 |
| 4 | 4s | 51.012373 | -.00002064 |
| 5 | 4s | 29.799438 | .00126853 |
| 6 | 2s | 59.822464 | .00003388 |
| 7 | 5s | 13.215424 | -.00537243 |
| 8 | 3s | 6.720420 | .00075562 |
| 9 | 4s | 1.673235 | -.00000321 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574438 | < 1/R**2 > | 428.646301 |
Total Energy= -339.79221540 a.u.
Kinetic Energy= 339.79823309 a.u.
Potential Energy= -679.59044850 a.u.
Virial Ratio = -1.99998229