(1s 2 2s 2 2p 1 3d 1 ) 1 D S 10+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | 3.772105 | 1.09859846 |
| 2 | 3d | 7.775798 | .03205947 |
| 3 | 4d | 4.250865 | -.11843347 |
| 4 | 5d | 23.391338 | -.00032817 |
| 5 | 5d | 3.688313 | -.00562892 |
| ORB.ENERGY,a.u. | -7.035300 | ||
| NORM | 1.000000 | < R > | .895884 | < R2 > | .923942 | < 1/R > | 1.315019 | < 1/R**2 > | 2.102625 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.637991 | 1.08440829 |
| 2 | 3p | 8.367266 | -.10291766 |
| 3 | 2p | 14.917557 | .01522456 |
| 4 | 5p | 16.451798 | .00355787 |
| 5 | 4p | 31.882257 | -.00076059 |
| 6 | 5p | 6.283415 | .00675909 |
| 7 | 5p | 98.072354 | -.00001684 |
| ORB.ENERGY,a.u. | -19.570000 | ||
| NORM | 1.000000 | < R > | .370443 | < R2 > | .166320 | < 1/R > | 3.415674 | < 1/R**2 > | 15.798922 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.787118 | .37677915 |
| 2 | 2s | 6.084132 | -.80951867 |
| 3 | 3s | 8.857167 | -.28253520 |
| 4 | 4s | 29.995187 | .00117306 |
| 5 | 5s | 17.228396 | -.01011978 |
| 6 | 5s | 6.763527 | .01364856 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .425843 | < R2 > | .212319 | < 1/R > | 3.448949 | < 1/R**2 > | 48.122415 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.177870 | .93772163 |
| 2 | 1s | 24.076923 | .05985239 |
| 3 | 2s | 14.561441 | .02475356 |
| 4 | 3s | 23.549122 | -.00875550 |
| 5 | 4s | 19.441900 | -.01228162 |
| 6 | 5s | 41.468721 | .00067840 |
| 7 | 5s | 8.918561 | .00006451 |
| 8 | 3s | 71.202031 | -.00003478 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096359 | < R2 > | .012435 | < 1/R > | 15.647746 | < 1/R**2 > | 492.771292 |
Total Energy= -323.32971834 a.u.
Kinetic Energy= 323.41876776 a.u.
Potential Energy= -646.74848610 a.u.
Virial Ratio = -1.99972466