(1s 2 2s 2 2p 2 3d 1 ) 2 D O +
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 | .656203 | .96015039 |
| 2 | 3d | 3.096996 | .00626268 |
| 3 | 4d | .814464 | .03912925 |
| ORB.ENERGY,a.u. | -.218800 | ||
| NORM | 1.000000 | < R > | 5.335529 | < R2 > | 32.520235 | < 1/R > | .218827 | < 1/R**2 > | .057741 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.275516 | .80451904 |
| 2 | 2p | 3.977043 | .22288706 |
| 3 | 2p | 8.846200 | .00988338 |
| 4 | 3p | 1.287376 | .03304022 |
| 5 | 4p | 2.553898 | -.01678354 |
| 6 | 5p | 18.932089 | -.00028733 |
| 7 | 5p | 1.557500 | -.01778777 |
| 8 | 4p | 81.961595 | .00000216 |
| ORB.ENERGY,a.u. | -1.688400 | ||
| NORM | 1.000000 | < R > | .982966 | < R2 > | 1.194990 | < 1/R > | 1.320483 | < 1/R**2 > | 2.438335 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.674618 | .31168405 |
| 2 | 2s | 2.924755 | -.84601659 |
| 3 | 3s | 2.491831 | -.26838569 |
| 4 | 4s | 9.650249 | .01905655 |
| 5 | 3s | 11.374351 | .00689752 |
| 6 | 5s | 1.621174 | -.00059352 |
| 7 | 5s | 19.354314 | .00070951 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034541 | < R2 > | 1.270276 | < 1/R > | 1.387693 | < 1/R**2 > | 7.836750 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339937 | .73695007 |
| 2 | 1s | 10.790575 | .19547019 |
| 3 | 1s | 2.222988 | .00411045 |
| 4 | 2s | 7.734005 | .09951006 |
| 5 | 3s | 8.869716 | -.02277571 |
| 6 | 4s | 15.077758 | .00462892 |
| 7 | 5s | 3.863008 | -.00080757 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198216 | < R2 > | .052888 | < 1/R > | 7.650453 | < 1/R**2 > | 118.573028 |
Total Energy= -73.32776732 a.u.
Kinetic Energy= 73.31899370 a.u.
Potential Energy= -146.64676102 a.u.
Virial Ratio = -2.00011966