(1s 2 2s 2 2p 1 3d 1 ) 3 D O 2+
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 | 1.053610 | .93059425 |
| 2 | 4d | 5.390997 | -.00081505 |
| 3 | 5d | 28.491806 | .00001166 |
| 4 | 3d | 2.906694 | .03383210 |
| 5 | 4d | .980662 | .04083224 |
| 6 | 5d | 2.475985 | .02181576 |
| ORB.ENERGY,a.u. | -.521250 | ||
| NORM | 1.000000 | < R > | 3.293478 | < R2 > | 12.505389 | < 1/R > | .359139 | < 1/R**2 > | .158301 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.605747 | .86324282 |
| 2 | 2p | 4.411415 | .13883367 |
| 3 | 2p | 9.623705 | .00691486 |
| 4 | 3p | 1.375797 | -.00534738 |
| 5 | 4p | 2.418581 | .02641262 |
| 6 | 4p | 12.539025 | -.00077083 |
| ORB.ENERGY,a.u. | -2.437100 | ||
| NORM | 1.000000 | < R > | .910549 | < R2 > | 1.014713 | < 1/R > | 1.408483 | < 1/R**2 > | 2.737009 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.277243 | .28810412 |
| 2 | 2s | 2.435969 | -.76193214 |
| 3 | 3s | 4.081001 | -.28625672 |
| 4 | 4s | 14.069188 | .00257322 |
| 5 | 5s | 8.270449 | -.01780410 |
| 6 | 5s | 2.730054 | .02421552 |
| 7 | 4s | 24.448340 | .00010911 |
| 8 | 4s | 1.951571 | -.00429005 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .985853 | < R2 > | 1.146247 | < 1/R > | 1.457854 | < 1/R**2 > | 8.609299 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.355608 | .73317127 |
| 2 | 1s | 10.722720 | .19846246 |
| 3 | 1s | 3.578940 | .00388861 |
| 4 | 2s | 7.716223 | .09868233 |
| 5 | 3s | 8.679484 | -.02315680 |
| 6 | 4s | 14.547896 | .00528468 |
| 7 | 5s | 28.262094 | .00015068 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197787 | < R2 > | .052601 | < 1/R > | 7.660529 | < 1/R**2 > | 118.809884 |
Total Energy= -71.61554738 a.u.
Kinetic Energy= 71.61597647 a.u.
Potential Energy= -143.23152385 a.u.
Virial Ratio = -1.99999401