(1s 2 2s 2 2p 1 3d 1 ) 3 D N +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | .702873 | .93801847 |
| 2 | 4d | 12.387898 | .00004513 |
| 3 | 3d | 2.266169 | .02282431 |
| 4 | 4d | .644410 | .04587170 |
| 5 | 5d | 1.877796 | .01831635 |
| ORB.ENERGY,a.u. | -.230650 | ||
| NORM | 1.000000 | < R > | 4.977876 | < R2 > | 28.535414 | < 1/R > | .237311 | < 1/R**2 > | .069077 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.065318 | .82636913 |
| 2 | 2p | 3.485123 | .18049953 |
| 3 | 2p | 7.782083 | .01013622 |
| 4 | 3p | .886012 | -.00289034 |
| 5 | 4p | 1.927839 | .02114129 |
| 6 | 4p | 12.349479 | -.00060846 |
| ORB.ENERGY,a.u. | -1.446600 | ||
| NORM | 1.000000 | < R > | 1.122638 | < R2 > | 1.549834 | < 1/R > | 1.149252 | < 1/R**2 > | 1.836374 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.426650 | .26744846 |
| 2 | 2s | 2.001737 | -.76091832 |
| 3 | 3s | 3.464360 | -.27598424 |
| 4 | 4s | 13.083983 | .00235878 |
| 5 | 5s | 7.037395 | -.02315992 |
| 6 | 5s | 2.244637 | .02980882 |
| 7 | 4s | 28.240700 | .00003831 |
| 8 | 4s | 1.741241 | -.00986961 |
| ORB.ENERGY,a.u. | -1.962200 | ||
| NORM | 1.000000 | < R > | 1.180952 | < R2 > | 1.649840 | < 1/R > | 1.209716 | < 1/R**2 > | 5.915125 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.268555 | .00612139 |
| 2 | 1s | 6.254682 | .70950559 |
| 3 | 1s | 9.332191 | .22640565 |
| 4 | 2s | 7.139990 | .08427308 |
| 5 | 3s | 7.701069 | -.01452714 |
| 6 | 4s | 12.785362 | .00522331 |
| 7 | 5s | 22.094103 | .00019121 |
| ORB.ENERGY,a.u. | -16.800000 |
| NORM | 1.000000 | < R > | .227663 | < R2 > | .069766 | < 1/R > | 6.664023 | < 1/R**2 > | 90.058719 |
Total Energy= -53.04557948 a.u.
Kinetic Energy= 53.04644803 a.u.
Potential Energy= -106.09202752 a.u.
Virial Ratio = -1.99998363