(1s 2 2s 2 2p 1 4d 1 ) 3 D O 2+
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 | .785970 | 2.03447624 |
| 2 | 4d | .777454 | -2.45228747 |
| 3 | 3d | 2.514075 | .02641023 |
| 4 | 5d | 1.326807 | -.07949754 |
| 5 | 4d | 5.440578 | .00250580 |
| 6 | 5d | 15.111439 | .00018694 |
| 7 | 4d | .644458 | -.05356651 |
| 8 | 4d | 25.692342 | .00003218 |
| ORB.ENERGY,a.u. | -.290860 | ||
| NORM | 1.000000 | < R > | 6.716655 | < R2 > | 51.778509 | < 1/R > | .199113 | < 1/R**2 > | .066417 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.571567 | .86391884 |
| 2 | 2p | 4.250160 | .15448482 |
| 3 | 2p | 9.141030 | .00881487 |
| 4 | 3p | 3.209775 | -.01061889 |
| 5 | 4p | 2.417983 | .01137555 |
| 6 | 4p | 13.882610 | -.00066035 |
| 7 | 5p | .936326 | .00060371 |
| ORB.ENERGY,a.u. | -2.612800 | ||
| NORM | 1.000000 | < R > | .909574 | < R2 > | 1.012827 | < 1/R > | 1.409955 | < 1/R**2 > | 2.742195 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.290422 | .28773556 |
| 2 | 2s | 2.414609 | -.76623986 |
| 3 | 3s | 4.076621 | -.28647722 |
| 4 | 4s | 13.904403 | .00101681 |
| 5 | 5s | 8.260093 | -.02071863 |
| 6 | 5s | 2.824773 | .03149086 |
| 7 | 4s | 16.455828 | .00083981 |
| 8 | 4s | .793562 | .00008238 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .983998 | < R2 > | 1.141045 | < 1/R > | 1.460076 | < 1/R**2 > | 8.632509 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.355131 | .73312714 |
| 2 | 1s | 10.723533 | .19848460 |
| 3 | 1s | 3.594990 | .00394362 |
| 4 | 2s | 7.717426 | .09866689 |
| 5 | 3s | 8.679725 | -.02317090 |
| 6 | 4s | 14.550044 | .00527546 |
| 7 | 5s | 28.224719 | .00015060 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197789 | < R2 > | .052603 | < 1/R > | 7.660462 | < 1/R**2 > | 118.808196 |
Total Energy= -71.38639858 a.u.
Kinetic Energy= 71.38557578 a.u.
Potential Energy= -142.77197436 a.u.
Virial Ratio = -2.00001153