(1s 2 2s 2 2p 6 3s 1 5d 1 ) 1 D S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1252.
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 | 5d- electron | |
| 1 | 3d | 1.220574 | 1.52252751 |
| 2 | 4d | 1.145353 | -3.93306665 |
| 3 | 5d | 1.018917 | 2.95207307 |
| 4 | 3d | 2.821324 | .31062911 |
| 5 | 4d | 3.514855 | -.16890154 |
| 6 | 5d | 7.172150 | -.00993922 |
| 7 | 3d | 10.607549 | .00107102 |
| ORB.ENERGY,a.u. | -.527890 | ||
| NORM | 1.000003 | < R > | 6.466124 | < R2 > | 47.707220 | < 1/R > | .223341 | < 1/R**2 > | .114962 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.643977 | -.08210500 |
| 2 | 1s | 6.377322 | .02620402 |
| 3 | 1s | 13.108308 | .12594159 |
| 4 | 2s | 5.435471 | -.47056464 |
| 5 | 3s | 2.527585 | .83710394 |
| 6 | 4s | 3.438871 | .32112488 |
| 7 | 5s | 17.261082 | -.00513358 |
| 8 | 4s | 7.415691 | .01737677 |
| 9 | 3s | 56.311546 | -.00004570 |
| 10 | 2s | 118.532644 | -.00000213 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000000 | < R > | 1.435592 | < R2 > | 2.334857 | < 1/R > | .952206 | < 1/R**2 > | 5.353941 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.900755 | .44863469 |
| 2 | 3p | 6.999769 | .48673075 |
| 3 | 5p | 4.857062 | .00992310 |
| 4 | 4p | 5.790741 | .15989767 |
| 5 | 2p | 19.453921 | .00355017 |
| 6 | 5p | 38.136919 | -.00015307 |
| 7 | 3p | 88.742513 | .00000231 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .437697 | < R2 > | .237755 | < 1/R > | 2.970754 | < 1/R**2 > | 12.317809 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.941698 | .37066456 |
| 2 | 2s | 6.564029 | -.82509481 |
| 3 | 3s | 5.709622 | -.29982130 |
| 4 | 4s | 25.853457 | .00195880 |
| 5 | 3s | 16.157202 | .00828993 |
| 6 | 2s | 3.462942 | -.01616365 |
| 7 | 4s | 2.517247 | -.00043108 |
| 8 | 5s | 50.150533 | .00003497 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .473732 | < R2 > | .265930 | < 1/R > | 3.085600 | < 1/R**2 > | 39.185332 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 3.153204 | -.00008902 |
| 2 | 1s | 15.602440 | 1.00994725 |
| 3 | 2s | 21.950422 | -.01867191 |
| 4 | 3s | 12.525617 | .01836263 |
| 5 | 3s | 73.477357 | -.00010705 |
| 6 | 4s | 9.993373 | .00183495 |
| 7 | 4s | 54.461706 | -.00036096 |
| 8 | 5s | 13.795517 | -.00440682 |
| 9 | 2s | 121.059418 | -.00000454 |
| 10 | 3s | 2.316710 | .00009746 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097123 | < R2 > | .012678 | < 1/R > | 15.569335 | < 1/R**2 > | 488.949022 |
Total Energy= -391.32332118 a.u.
Kinetic Energy= 391.30245861 a.u.
Potential Energy= -782.62577978 a.u.
Virial Ratio = -2.00005332