(1s 2 2s 2 3d 1 ) 2 D F 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 1.735144 | .92808624 |
| 2 | 3d | 3.821781 | .04607763 |
| 3 | 4d | 1.643674 | .03046602 |
| 4 | 5d | 3.513926 | .01829565 |
| 5 | 4d | 8.770504 | -.00109555 |
| ORB.ENERGY,a.u. | -1.438200 | ||
| NORM | 1.000000 | < R > | 1.984879 | < R2 > | 4.540127 | < 1/R > | .594861 | < 1/R**2 > | .432079 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.884759 | .33264174 |
| 2 | 2s | 3.194264 | -.78292696 |
| 3 | 3s | 4.757564 | -.28451573 |
| 4 | 4s | 12.376960 | .00963917 |
| 5 | 5s | 4.338471 | -.01652828 |
| 6 | 3s | 12.851336 | .00472815 |
| 7 | 4s | 2.737591 | .00668839 |
| 8 | 5s | 2.585250 | -.00221491 |
| 9 | 5s | 53.227887 | -.00002529 |
| ORB.ENERGY,a.u. | -5.040800 | ||
| NORM | 1.000000 | < R > | .813673 | < R2 > | .776131 | < 1/R > | 1.778814 | < 1/R**2 > | 12.765907 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.042801 | .85046119 |
| 2 | 1s | 12.511346 | .14839203 |
| 3 | 2s | 10.712318 | .02060136 |
| 4 | 3s | 10.314016 | -.01514270 |
| 5 | 4s | 17.370564 | .00400785 |
| 6 | 5s | 10.395950 | -.00382586 |
| ORB.ENERGY,a.u. | -31.274000 |
| NORM | 1.000000 | < R > | .174308 | < R2 > | .040765 | < 1/R > | 8.673824 | < 1/R**2 > | 151.991427 |
Total Energy= -89.37666989 a.u.
Kinetic Energy= 89.37229439 a.u.
Potential Energy= -178.74896428 a.u.
Virial Ratio = -2.00004896