(1s 2 2s 2 2p 2 3d 1 ) 2 F S 9+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | 3d- electron | |
| 1 | 3d | 3.403117 | 1.05219983 |
| 2 | 3d | 8.308094 | .02088824 |
| 3 | 4d | 4.017483 | -.06390234 |
| 4 | 5d | 25.611870 | -.00008889 |
| 5 | 4d | 48.142158 | .00000623 |
| ORB.ENERGY,a.u. | -5.680600 | ||
| NORM | 1.000000 | < R > | 1.012751 | < R2 > | 1.178921 | < 1/R > | 1.162022 | < 1/R**2 > | 1.642198 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.288786 | 1.14897349 |
| 2 | 3p | 7.347456 | -.17153781 |
| 3 | 2p | 15.471941 | .01946673 |
| 4 | 4p | 18.242214 | .00509525 |
| 5 | 5p | 28.990743 | -.00080683 |
| 6 | 5p | 4.568750 | -.00028808 |
| 7 | 4p | 87.609133 | .00001221 |
| ORB.ENERGY,a.u. | -17.208000 | ||
| NORM | 1.000000 | < R > | .378438 | < R2 > | .173849 | < 1/R > | 3.351010 | < 1/R**2 > | 15.251243 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.626091 | .42064754 |
| 2 | 2s | 6.964263 | -.86185874 |
| 3 | 3s | 7.051234 | -.28419763 |
| 4 | 4s | 26.550532 | .00215770 |
| 5 | 3s | 15.139834 | .01581259 |
| 6 | 5s | 6.885432 | -.02264433 |
| ORB.ENERGY,a.u. | -17.188000 | ||
| NORM | 1.000000 | < R > | .434668 | < R2 > | .221602 | < 1/R > | 3.374271 | < 1/R**2 > | 46.226634 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.112489 | .92672099 |
| 2 | 1s | 23.112841 | .07200837 |
| 3 | 2s | 14.126811 | .01947758 |
| 4 | 3s | 17.755230 | -.01558655 |
| 5 | 5s | 37.732016 | .00090115 |
| 6 | 4s | 89.197450 | -.00003603 |
| 7 | 5s | 11.727632 | .00037723 |
| ORB.ENERGY,a.u. | -102.910000 |
| NORM | 1.000000 | < R > | .096558 | < R2 > | .012497 | < 1/R > | 15.626912 | < 1/R**2 > | 491.749348 |
Total Energy= -340.70538581 a.u.
Kinetic Energy= 340.60904866 a.u.
Potential Energy= -681.31443448 a.u.
Virial Ratio = -2.00028284