(1s 2 2s 2 2p 4 3d 1 ) 2 F Al 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | 1.773633 | 1.10585748 |
| 2 | 3d | 5.016162 | .03841457 |
| 3 | 4d | 2.285080 | -.13332570 |
| 4 | 5d | 7.386539 | -.00316400 |
| 5 | 5d | 1.678101 | .01588687 |
| 6 | 4d | 30.343220 | .00002656 |
| ORB.ENERGY,a.u. | -1.442700 | ||
| NORM | 1.000000 | < R > | 1.960738 | < R2 > | 4.449641 | < 1/R > | .607386 | < 1/R**2 > | .458211 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.095288 | 1.24359617 |
| 2 | 3p | 4.770249 | -.32731082 |
| 3 | 2p | 9.779501 | .07680806 |
| 4 | 4p | 11.350781 | .01645544 |
| 5 | 5p | 30.726951 | -.00013832 |
| 6 | 5p | 2.741127 | .00106564 |
| ORB.ENERGY,a.u. | -6.245000 | ||
| NORM | 1.000000 | < R > | .538507 | < R2 > | .358284 | < 1/R > | 2.403180 | < 1/R**2 > | 8.025249 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.563410 | .36318112 |
| 2 | 2s | 5.244220 | -.83715163 |
| 3 | 3s | 4.626462 | -.29571062 |
| 4 | 4s | 15.615441 | .00937217 |
| 5 | 3s | 17.242211 | .00538666 |
| 6 | 5s | 30.881251 | .00055355 |
| 7 | 5s | 4.137338 | -.00444317 |
| ORB.ENERGY,a.u. | -7.107500 | ||
| NORM | 1.000000 | < R > | .586177 | < R2 > | .406425 | < 1/R > | 2.483875 | < 1/R**2 > | 25.290963 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.252795 | .92402830 |
| 2 | 1s | 18.421633 | .07306906 |
| 3 | 2s | 7.095037 | .02045451 |
| 4 | 3s | 8.768575 | -.02083307 |
| 5 | 4s | 11.106825 | .00992188 |
| 6 | 5s | 30.713492 | .00086093 |
| 7 | 4s | 67.609591 | -.00005425 |
| ORB.ENERGY,a.u. | -60.759000 |
| NORM | 1.000000 | < R > | .119998 | < R2 > | .019353 | < 1/R > | 12.605928 | < 1/R**2 > | 320.778187 |
Total Energy= -231.50314027 a.u.
Kinetic Energy= 231.49037116 a.u.
Potential Energy= -462.99351143 a.u.
Virial Ratio = -2.00005516