(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 1 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1242.
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 | .557984 | 1.03536887 |
| 2 | 4d | .575078 | -2.16510605 |
| 3 | 3d | 1.307157 | .68792233 |
| 4 | 4d | 1.618831 | -.35342633 |
| 5 | 5d | 3.002637 | -.02336984 |
| 6 | 5d | .610281 | .25208090 |
| 7 | 3d | 6.554671 | .00503023 |
| 8 | 4d | 5.765707 | .00295766 |
| 9 | 5d | .467652 | -.00758565 |
| ORB.ENERGY,a.u. | -.153620 | ||
| NORM | 1.000002 | < R > | 8.327184 | < R2 > | 79.589144 | < 1/R > | .165670 | < 1/R**2 > | .053524 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.878494 | .31144144 |
| 2 | 2p | 1.380679 | -.75547883 |
| 3 | 3p | 1.808426 | -.34874977 |
| 4 | 2p | 7.714941 | .11213460 |
| 5 | 3p | 10.918439 | -.01143222 |
| 6 | 4p | .955922 | -.01548483 |
| 7 | 5p | 18.812172 | .00112756 |
| 8 | 5p | 1.011147 | .01498407 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.997870 | < R2 > | 4.611898 | < 1/R > | .660373 | < 1/R**2 > | .962944 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.509095 | -.16819648 |
| 2 | 1s | 10.762507 | .17525841 |
| 3 | 1s | 49.196950 | .00013733 |
| 4 | 2s | 4.734396 | -.27438216 |
| 5 | 3s | 1.974836 | .87905450 |
| 6 | 4s | 3.400726 | .18575875 |
| 7 | 3s | 30.512209 | -.00066395 |
| 8 | 5s | 1.766523 | .02624599 |
| 9 | 4s | .980908 | -.00102937 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.775945 | < R2 > | 3.611028 | < 1/R > | .754782 | < 1/R**2 > | 3.239486 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924464 | .47489739 |
| 2 | 3p | 6.070954 | .49853257 |
| 3 | 4p | 4.808990 | .12604115 |
| 4 | 5p | 3.129251 | .00312902 |
| 5 | 2p | 15.365851 | .00812242 |
| 6 | 4p | 26.421732 | -.00068392 |
| 7 | 3p | 32.736433 | -.00008225 |
| 8 | 3p | 1.020236 | .00004908 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482927 | < R2 > | .291161 | < 1/R > | 2.708409 | < 1/R**2 > | 10.298292 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195300 | .36022214 |
| 2 | 2s | 5.445995 | -.77637095 |
| 3 | 3s | 4.879718 | -.17107609 |
| 4 | 5s | 24.130347 | .00152519 |
| 5 | 2s | 6.753516 | -.17542603 |
| 6 | 3s | 15.570869 | .00745308 |
| 7 | 4s | 3.762222 | -.00389327 |
| 8 | 4s | 28.475311 | .00132848 |
| 9 | 5s | 1.896239 | -.00005948 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514738 | < R2 > | .314636 | < 1/R > | 2.836458 | < 1/R**2 > | 33.158524 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560864 | 1.01529160 |
| 2 | 2s | 19.685168 | -.02550211 |
| 3 | 3s | 11.157763 | .01966601 |
| 4 | 4s | 51.039531 | -.00002065 |
| 5 | 4s | 29.799649 | .00126853 |
| 6 | 2s | 59.826965 | .00003386 |
| 7 | 5s | 13.215749 | -.00537226 |
| 8 | 3s | 6.720139 | .00075568 |
| 9 | 4s | 1.658133 | -.00000317 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574446 | < 1/R**2 > | 428.646658 |
Total Energy= -339.79128391 a.u.
Kinetic Energy= 339.79872169 a.u.
Potential Energy= -679.59000560 a.u.
Virial Ratio = -1.99997811