(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 D S 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 | .819515 | 1.31783564 |
| 2 | 4d | .841797 | -2.51976492 |
| 3 | 3d | 1.697433 | .75535500 |
| 4 | 4d | 2.032095 | -.41982989 |
| 5 | 5d | 3.561159 | -.04088677 |
| 6 | 5d | .924084 | .36810302 |
| 7 | 3d | 6.626374 | .01089329 |
| 8 | 4d | 36.051049 | .00000621 |
| ORB.ENERGY,a.u. | -.331120 | ||
| NORM | 1.000001 | < R > | 5.745831 | < R2 > | 38.289267 | < 1/R > | .246017 | < 1/R**2 > | .117343 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.634532 | .32070584 |
| 2 | 2p | 1.512379 | -.49690276 |
| 3 | 3p | 2.220120 | -.60223714 |
| 4 | 2p | 9.016500 | .08999877 |
| 5 | 3p | 14.577537 | -.00315976 |
| 6 | 4p | .961288 | .04275884 |
| 7 | 5p | 1.065346 | -.03490576 |
| 8 | 4p | 32.005323 | -.00011966 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.694597 | < R2 > | 3.312382 | < 1/R > | .785203 | < 1/R**2 > | 1.360846 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.692774 | -.26334518 |
| 2 | 1s | 11.527067 | .19050718 |
| 3 | 1s | 76.987514 | .00004476 |
| 4 | 2s | 5.203611 | -.24061390 |
| 5 | 3s | 2.370048 | .96453739 |
| 6 | 4s | 4.014663 | .12467534 |
| 7 | 3s | 34.129001 | -.00075476 |
| 8 | 5s | 2.251927 | .04076504 |
| 9 | 4s | 92.966439 | -.00001544 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.548264 | < R2 > | 2.734349 | < 1/R > | .873462 | < 1/R**2 > | 4.416406 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.447047 | .00330194 |
| 2 | 2p | 8.914524 | .44643152 |
| 3 | 3p | 6.902637 | .50709521 |
| 4 | 5p | 3.876156 | .00503937 |
| 5 | 4p | 5.528608 | .14864135 |
| 6 | 5p | 30.502308 | -.00021182 |
| 7 | 4p | 34.376389 | -.00017306 |
| 8 | 3p | 1.287553 | .00009907 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440073 | < R2 > | .240848 | < 1/R > | 2.959352 | < 1/R**2 > | 12.237835 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010265 | .36727403 |
| 2 | 2s | 6.305242 | -.76622874 |
| 3 | 3s | 5.324997 | -.16182423 |
| 4 | 4s | 23.754303 | .00247898 |
| 5 | 2s | 5.337983 | -.19451401 |
| 6 | 3s | 17.786202 | .00546724 |
| 7 | 4s | 3.644142 | -.00178124 |
| 8 | 5s | 45.982059 | .00011228 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474390 | < R2 > | .266756 | < 1/R > | 3.081596 | < 1/R**2 > | 39.093838 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554980 | 1.01449843 |
| 2 | 2s | 20.543798 | -.02542145 |
| 3 | 3s | 12.091751 | .02045188 |
| 4 | 4s | 16.237782 | -.00018792 |
| 5 | 4s | 31.379023 | .00163464 |
| 6 | 2s | 67.398581 | .00001808 |
| 7 | 5s | 14.510282 | -.00547274 |
| 8 | 3s | 6.586863 | .00045305 |
| 9 | 4s | 3.577416 | -.00001297 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097134 | < R2 > | .012681 | < 1/R > | 15.568147 | < 1/R**2 > | 488.888621 |
Total Energy= -395.40996095 a.u.
Kinetic Energy= 395.40858399 a.u.
Potential Energy= -790.81854494 a.u.
Virial Ratio = -2.00000348