(1s 2 2s 2 2p 5 3p 1 ) 3 S Al 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3031.
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 | 3p- electron | |
| 1 | 2p | 3.927742 | .41796191 |
| 2 | 3p | 1.768322 | -1.05206425 |
| 3 | 4p | 5.949501 | -.07239472 |
| 4 | 2p | 9.896135 | .02849187 |
| 5 | 5p | 15.755512 | .00194114 |
| 6 | 5p | 1.669836 | -.02140754 |
| ORB.ENERGY,a.u. | -1.333600 | ||
| NORM | 1.000000 | < R > | 2.067033 | < R2 > | 4.910009 | < 1/R > | .653031 | < 1/R**2 > | .964457 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.510808 | 1.37181408 |
| 2 | 3p | 4.059030 | -.51210627 |
| 3 | 2p | 8.761228 | .13162915 |
| 4 | 4p | 10.129939 | .02379214 |
| 5 | 5p | 2.579805 | .01820212 |
| 6 | 4p | 2.554428 | -.02522786 |
| 7 | 5p | 31.808807 | -.00015952 |
| 8 | 3p | 18.221432 | -.00039025 |
| ORB.ENERGY,a.u. | -5.020600 | ||
| NORM | 1.000000 | < R > | .569014 | < R2 > | .404479 | < 1/R > | 2.300439 | < 1/R**2 > | 7.438891 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.649187 | .34832552 |
| 2 | 2s | 5.132324 | -.82705239 |
| 3 | 3s | 4.351672 | -.30183184 |
| 4 | 4s | 16.696855 | .00464835 |
| 5 | 3s | 15.051935 | .00726715 |
| 6 | 5s | 33.284012 | .00031998 |
| 7 | 5s | 3.456441 | -.00294173 |
| ORB.ENERGY,a.u. | -6.075600 | ||
| NORM | 1.000000 | < R > | .603501 | < R2 > | .432673 | < 1/R > | 2.411886 | < 1/R**2 > | 23.942239 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.196335 | .91370896 |
| 2 | 1s | 18.085636 | .08396166 |
| 3 | 2s | 6.999947 | .01941467 |
| 4 | 3s | 8.820926 | -.02062487 |
| 5 | 4s | 11.158427 | .01078012 |
| 6 | 5s | 31.057005 | .00091724 |
| 7 | 4s | 71.010014 | -.00004306 |
| ORB.ENERGY,a.u. | -59.102000 |
| NORM | 1.000000 | < R > | .120160 | < R2 > | .019418 | < 1/R > | 12.595462 | < 1/R**2 > | 320.370536 |
Total Energy= -236.92083844 a.u.
Kinetic Energy= 236.97603303 a.u.
Potential Energy= -473.89687147 a.u.
Virial Ratio = -1.99976709