(1s 2 2s 1 3d 1 ) 3 D B +
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 | .701162 | .93488992 |
| 2 | 3d | 1.658213 | .03931673 |
| 3 | 4d | 1.276613 | .01853099 |
| 4 | 5d | 5.009658 | -.00076802 |
| 5 | 5d | .724342 | .03361619 |
| 6 | 4d | 15.138502 | .00001390 |
| ORB.ENERGY,a.u. | -.230190 | ||
| NORM | 1.000000 | < R > | 4.946650 | < R2 > | 28.230084 | < 1/R > | .239165 | < 1/R**2 > | .070078 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.491525 | .27069030 |
| 2 | 2s | 1.554049 | -.77111680 |
| 3 | 3s | 2.300561 | -.28819630 |
| 4 | 4s | 5.704048 | .02080024 |
| 5 | 3s | 6.330483 | .01554455 |
| 6 | 5s | 1.186269 | -.00178630 |
| 7 | 5s | 21.463434 | -.00012304 |
| 8 | 3s | 58.955111 | .00000578 |
| ORB.ENERGY,a.u. | -1.425600 | ||
| NORM | 1.000000 | < R > | 1.653116 | < R2 > | 3.202214 | < 1/R > | .855166 | < 1/R**2 > | 2.928586 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.320962 | .88568381 |
| 2 | 1s | 7.287593 | .12588936 |
| 3 | 2s | 3.671077 | .01692796 |
| 4 | 3s | 5.689855 | -.02222266 |
| 5 | 4s | 9.118194 | .00661344 |
| 6 | 5s | 5.351879 | -.00644237 |
| 7 | 5s | 36.746026 | -.00002403 |
| 8 | 4s | 2.134003 | .00061905 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325193 | < R2 > | .142656 | < 1/R > | 4.680756 | < 1/R**2 > | 44.634760 |
Total Energy= -23.63230390 a.u.
Kinetic Energy= 23.60618237 a.u.
Potential Energy= -47.23848627 a.u.
Virial Ratio = -2.00110655