(1s 2 2s 2 2p 4 4d 1 ) 2 F Al 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2342.
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 | 1.524594 | 1.14815792 |
| 2 | 4d | 1.247582 | -1.66888593 |
| 3 | 3d | 5.423264 | .02693239 |
| 4 | 4d | 3.838755 | .03115248 |
| 5 | 5d | 16.353695 | -.00009599 |
| 6 | 5d | 1.053934 | .01265683 |
| ORB.ENERGY,a.u. | -.808650 | ||
| NORM | 1.000001 | < R > | 4.010946 | < R2 > | 18.503000 | < 1/R > | .336445 | < 1/R**2 > | .193521 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.152887 | 1.23707149 |
| 2 | 3p | 4.895444 | -.31160980 |
| 3 | 4p | 2.144750 | -.00456421 |
| 4 | 2p | 9.931835 | .06999592 |
| 5 | 4p | 11.471418 | .01512926 |
| 6 | 5p | 2.588347 | .00447774 |
| 7 | 5p | 30.617098 | -.00014630 |
| ORB.ENERGY,a.u. | -6.555400 | ||
| NORM | 1.000000 | < R > | .537620 | < R2 > | .356763 | < 1/R > | 2.405499 | < 1/R**2 > | 8.037069 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.566291 | .36333290 |
| 2 | 2s | 5.242053 | -.83767759 |
| 3 | 3s | 4.629844 | -.29573684 |
| 4 | 4s | 15.630228 | .00907876 |
| 5 | 3s | 17.071699 | .00553688 |
| 6 | 5s | 30.977827 | .00054005 |
| 7 | 5s | 4.178558 | -.00285622 |
| 8 | 4s | 2.316624 | .00024927 |
| ORB.ENERGY,a.u. | -7.107500 | ||
| NORM | 1.000000 | < R > | .585509 | < R2 > | .405297 | < 1/R > | 2.486113 | < 1/R**2 > | 25.330450 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.252645 | .92403038 |
| 2 | 1s | 18.422312 | .07306743 |
| 3 | 2s | 7.094006 | .02046169 |
| 4 | 3s | 8.766251 | -.02083880 |
| 5 | 4s | 11.103442 | .00992803 |
| 6 | 5s | 30.689372 | .00085770 |
| 7 | 4s | 67.629850 | -.00005468 |
| ORB.ENERGY,a.u. | -60.759000 |
| NORM | 1.000000 | < R > | .119999 | < R2 > | .019353 | < 1/R > | 12.605795 | < 1/R**2 > | 320.772769 |
Total Energy= -230.86188681 a.u.
Kinetic Energy= 230.85626348 a.u.
Potential Energy= -461.71815029 a.u.
Virial Ratio = -2.00002436