(1s 2 2s 1 4d 1 ) 3 D O 4+
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 | 1.462145 | 1.28955985 |
| 2 | 4d | 1.248009 | -1.79657783 |
| 3 | 5d | 3.713753 | .00697014 |
| 4 | 3d | 3.617802 | .02419825 |
| 5 | 4d | 7.494381 | -.00140142 |
| 6 | 5d | .925068 | .00298350 |
| ORB.ENERGY,a.u. | -.799580 | ||
| NORM | 1.000000 | < R > | 4.087709 | < R2 > | 19.122623 | < 1/R > | .323542 | < 1/R**2 > | .171064 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.622449 | .37064598 |
| 2 | 2s | 3.147740 | -.86809468 |
| 3 | 3s | 3.720270 | -.24912673 |
| 4 | 4s | 8.149288 | .03252589 |
| 5 | 3s | 10.215680 | .01511129 |
| 6 | 5s | 7.769775 | -.01258976 |
| 7 | 4s | 2.823770 | -.00629272 |
| 8 | 5s | 16.236527 | .00122490 |
| 9 | 3s | 1.571958 | .00135523 |
| 10 | 2s | 36.285634 | .00002537 |
| ORB.ENERGY,a.u. | -4.744900 | ||
| NORM | 1.000000 | < R > | .897176 | < R2 > | .939123 | < 1/R > | 1.615350 | < 1/R**2 > | 10.535548 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.229040 | .87465442 |
| 2 | 1s | 10.993082 | .12800124 |
| 3 | 2s | 4.975909 | .02731007 |
| 4 | 3s | 6.275181 | -.03175219 |
| 5 | 4s | 16.468661 | .00358767 |
| 6 | 5s | 8.084176 | .00444218 |
| 7 | 5s | 22.137811 | -.00056577 |
| 8 | 3s | 17.593665 | -.00084185 |
| ORB.ENERGY,a.u. | -24.429000 |
| NORM | 1.000000 | < R > | .197138 | < R2 > | .052194 | < 1/R > | 7.677617 | < 1/R**2 > | 119.233080 |
Total Energy= -65.01828508 a.u.
Kinetic Energy= 64.97758836 a.u.
Potential Energy= -129.99587344 a.u.
Virial Ratio = -2.00062632