(1s 2 2s 2 2p 2 3d 1 ) 2 D F 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | .996350 | .97104785 |
| 2 | 3d | 3.556077 | .01324702 |
| 3 | 4d | 1.043234 | .02712581 |
| 4 | 4d | 20.361594 | .00001719 |
| 5 | 5d | 4.541848 | -.00154493 |
| ORB.ENERGY,a.u. | -.494770 | ||
| NORM | 1.000000 | < R > | 3.521988 | < R2 > | 14.199926 | < 1/R > | .332704 | < 1/R**2 > | .134293 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.778708 | .82147291 |
| 2 | 2p | 4.703220 | .20288541 |
| 3 | 2p | 10.237370 | .00870862 |
| 4 | 3p | 1.371641 | .01741498 |
| 5 | 4p | 3.235385 | -.00914726 |
| 6 | 5p | 21.780757 | -.00023629 |
| 7 | 5p | 1.726702 | -.01152939 |
| ORB.ENERGY,a.u. | -2.735400 | ||
| NORM | 1.000000 | < R > | .815678 | < R2 > | .818151 | < 1/R > | 1.580302 | < 1/R**2 > | 3.463044 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.458673 | .33164001 |
| 2 | 2s | 3.410049 | -.85024323 |
| 3 | 3s | 3.095107 | -.25860104 |
| 4 | 4s | 10.600021 | .01464099 |
| 5 | 3s | 11.841894 | .01069367 |
| 6 | 5s | 3.048982 | -.01251990 |
| 7 | 5s | 37.174004 | -.00008843 |
| 8 | 3s | .922992 | -.00015338 |
| 9 | 2s | 48.977268 | .00001507 |
| ORB.ENERGY,a.u. | -2.543200 | ||
| NORM | 1.000000 | < R > | .881723 | < R2 > | .919432 | < 1/R > | 1.635208 | < 1/R**2 > | 10.889690 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.278334 | .68788482 |
| 2 | 1s | 12.188118 | .22286560 |
| 3 | 1s | 2.675206 | .00552081 |
| 4 | 2s | 9.053460 | .12785625 |
| 5 | 3s | 10.137309 | -.02744967 |
| 6 | 4s | 17.035103 | .00336412 |
| 7 | 5s | 4.784988 | -.00124266 |
| 8 | 5s | 53.210070 | -.00003185 |
| ORB.ENERGY,a.u. | -27.478000 |
| NORM | 1.000000 | < R > | .175227 | < R2 > | .041297 | < 1/R > | 8.645382 | < 1/R**2 > | 151.227792 |
Total Energy= -95.83605583 a.u.
Kinetic Energy= 95.81438063 a.u.
Potential Energy= -191.65043646 a.u.
Virial Ratio = -2.00022622