(1s 2 2s 2 2p 6 3s 2 4d 1 ) 2 D Al 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | .302992 | 1.16929032 |
| 2 | 4d | .252805 | -1.69016220 |
| 3 | 3d | .830831 | .22515369 |
| 4 | 4d | 1.079693 | -.21501248 |
| 5 | 5d | 1.350248 | .06250071 |
| 6 | 3d | 4.698450 | .00125857 |
| ORB.ENERGY,a.u. | -.032550 | ||
| NORM | .999996 | < R > | 19.821991 | < R2 > | 453.597889 | < 1/R > | .069284 | < 1/R**2 > | .008626 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.759404 | -.04565894 |
| 2 | 1s | 9.768669 | .11228885 |
| 3 | 1s | 18.282746 | .00168957 |
| 4 | 2s | 4.225104 | -.27272702 |
| 5 | 3s | 1.394720 | .81891868 |
| 6 | 4s | 2.496582 | .21046316 |
| 7 | 5s | 1.240855 | .03142311 |
| 8 | 5s | 13.101301 | -.00365766 |
| 9 | 3s | 44.432097 | -.00002806 |
| ORB.ENERGY,a.u. | -.473950 | ||
| NORM | 1.000000 | < R > | 2.434161 | < R2 > | 6.826558 | < 1/R > | .539140 | < 1/R**2 > | 1.558546 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 13.543787 | .01235856 |
| 2 | 5p | 10.717219 | -.01035526 |
| 3 | 2p | 6.100053 | .54433490 |
| 4 | 3p | 4.699017 | .43364532 |
| 5 | 4p | 3.861844 | .12433397 |
| 6 | 5p | 3.089742 | .01033998 |
| 7 | 3p | 35.225463 | .00003857 |
| 8 | 4p | 1.598046 | .00061723 |
| ORB.ENERGY,a.u. | -3.027200 | ||
| NORM | 1.000000 | < R > | .600341 | < R2 > | .454979 | < 1/R > | 2.205650 | < 1/R**2 > | 6.918771 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.548441 | .34435591 |
| 2 | 2s | 4.447638 | -.77009209 |
| 3 | 3s | 3.927908 | -.17100510 |
| 4 | 3s | 12.617194 | .01453358 |
| 5 | 2s | 6.195749 | -.18833756 |
| 6 | 4s | 21.152269 | .00197526 |
| 7 | 5s | 3.543882 | -.00358272 |
| 8 | 5s | 89.927849 | -.00000470 |
| 9 | 4s | 2.481693 | .00027612 |
| ORB.ENERGY,a.u. | -4.716900 | ||
| NORM | 1.000000 | < R > | .619554 | < R2 > | .458105 | < 1/R > | 2.350688 | < 1/R**2 > | 22.827659 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.586524 | 1.01574964 |
| 2 | 2s | 17.924916 | -.02458731 |
| 3 | 3s | 8.778744 | .02364000 |
| 4 | 4s | 41.148138 | -.00021202 |
| 5 | 4s | 29.404265 | .00036667 |
| 6 | 2s | 65.659415 | .00002896 |
| 7 | 5s | 10.828619 | -.00904984 |
| 8 | 3s | 4.258164 | .00027374 |
| 9 | 2s | 124.967009 | -.00000030 |
| ORB.ENERGY,a.u. | -57.648000 |
| NORM | 1.000000 | < R > | .120254 | < R2 > | .019457 | < 1/R > | 12.589518 | < 1/R**2 > | 320.139630 |
Total Energy= -241.70766333 a.u.
Kinetic Energy= 241.70722978 a.u.
Potential Energy= -483.41489311 a.u.
Virial Ratio = -2.00000179