(1s 2 2s 2 2p 2 4d 1 ) 4 D O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4242.
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 | .596906 | 1.33453175 |
| 2 | 4d | .499663 | -1.76266758 |
| 3 | 3d | 2.132675 | .03028433 |
| 4 | 5d | 1.035351 | -.05942160 |
| 5 | 4d | 4.609615 | .00329484 |
| 6 | 5d | 12.227646 | .00024046 |
| 7 | 4d | 20.988704 | .00004221 |
| ORB.ENERGY,a.u. | -.127840 | ||
| NORM | 1.000001 | < R > | 10.135232 | < R2 > | 118.329438 | < 1/R > | .133947 | < 1/R**2 > | .031140 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.286016 | .77657955 |
| 2 | 2p | 3.871989 | .23272352 |
| 3 | 2p | 8.129958 | .01368617 |
| 4 | 3p | 1.516102 | .02543788 |
| 5 | 4p | 1.402727 | -.00621142 |
| 6 | 5p | 17.086239 | -.00085307 |
| 7 | 4p | 24.986332 | -.00014930 |
| 8 | 5p | .469157 | -.00018824 |
| ORB.ENERGY,a.u. | -1.836000 | ||
| NORM | 1.000000 | < R > | .985937 | < R2 > | 1.203885 | < 1/R > | 1.317891 | < 1/R**2 > | 2.430656 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.680069 | .31138202 |
| 2 | 2s | 2.923835 | -.84311578 |
| 3 | 3s | 2.524666 | -.26493926 |
| 4 | 4s | 9.707834 | .01832504 |
| 5 | 3s | 11.225310 | .00705029 |
| 6 | 5s | 2.637093 | -.00657265 |
| 7 | 5s | 19.811262 | .00060558 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034250 | < R2 > | 1.269440 | < 1/R > | 1.388050 | < 1/R**2 > | 7.840481 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339998 | .73695913 |
| 2 | 1s | 10.790454 | .19547316 |
| 3 | 1s | 2.218046 | .00409152 |
| 4 | 2s | 7.734289 | .09950475 |
| 5 | 3s | 8.869073 | -.02277040 |
| 6 | 4s | 15.077354 | .00463044 |
| 7 | 5s | 3.860210 | -.00080718 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198212 | < R2 > | .052885 | < 1/R > | 7.650552 | < 1/R**2 > | 118.575393 |
Total Energy= -73.22873056 a.u.
Kinetic Energy= 73.22803023 a.u.
Potential Energy= -146.45676079 a.u.
Virial Ratio = -2.00000956