(1s 2 2s 2 2p 1 4d 1 ) 3 D N +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | .633649 | 1.17434714 |
| 2 | 4d | .494106 | -1.60346380 |
| 3 | 3d | 2.422641 | .01280797 |
| 4 | 5d | 1.160681 | -.05163891 |
| 5 | 4d | 12.096818 | .00003586 |
| 6 | 5d | .379980 | .00975022 |
| ORB.ENERGY,a.u. | -.128790 | ||
| NORM | 1.000000 | < R > | 10.123509 | < R2 > | 117.571850 | < 1/R > | .131898 | < 1/R**2 > | .029091 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.064330 | .82292309 |
| 2 | 2p | 3.448332 | .19013445 |
| 3 | 2p | 7.865902 | .00949674 |
| 4 | 3p | 4.044322 | -.00542653 |
| 5 | 4p | 1.980983 | .01820760 |
| 6 | 4p | 12.102475 | -.00065472 |
| 7 | 5p | .513625 | .00037004 |
| ORB.ENERGY,a.u. | -1.572400 | ||
| NORM | 1.000000 | < R > | 1.121399 | < R2 > | 1.546588 | < 1/R > | 1.150387 | < 1/R**2 > | 1.839588 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.428096 | .26752761 |
| 2 | 2s | 1.999956 | -.76147107 |
| 3 | 3s | 3.461580 | -.27612100 |
| 4 | 4s | 13.212722 | .00223922 |
| 5 | 5s | 7.042195 | -.02370736 |
| 6 | 5s | 2.277287 | .03117116 |
| 7 | 4s | 29.471892 | .00003116 |
| 8 | 4s | 1.887849 | -.00879140 |
| ORB.ENERGY,a.u. | -1.962200 | ||
| NORM | 1.000000 | < R > | 1.179854 | < R2 > | 1.646003 | < 1/R > | 1.210551 | < 1/R**2 > | 5.922173 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.269002 | .00612477 |
| 2 | 1s | 6.254796 | .70955456 |
| 3 | 1s | 9.332144 | .22636521 |
| 4 | 2s | 7.139304 | .08425887 |
| 5 | 3s | 7.702383 | -.01452291 |
| 6 | 4s | 12.789787 | .00522448 |
| 7 | 5s | 22.106206 | .00018915 |
| ORB.ENERGY,a.u. | -16.800000 |
| NORM | 1.000000 | < R > | .227665 | < R2 > | .069767 | < 1/R > | 6.663980 | < 1/R**2 > | 90.057799 |
Total Energy= -52.94476744 a.u.
Kinetic Energy= 52.94458040 a.u.
Potential Energy= -105.88934783 a.u.
Virial Ratio = -2.00000353