(1s 2 2s 2 2p 1 4d 1 ) 3 D Cl 11+
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 | 3.474527 | 1.32488985 |
| 2 | 4d | 2.997286 | -1.83463308 |
| 3 | 3d | 7.277581 | .03481117 |
| 4 | 5d | 10.462083 | -.00473974 |
| 5 | 4d | 35.701096 | .00006713 |
| 6 | 5d | 2.473268 | .00498623 |
| 7 | 3d | 54.682108 | .00000557 |
| ORB.ENERGY,a.u. | -4.603000 | ||
| NORM | .999999 | < R > | 1.704376 | < R2 > | 3.326256 | < 1/R > | .776766 | < 1/R**2 > | .986224 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.132372 | 1.09340071 |
| 2 | 3p | 8.639315 | -.10401195 |
| 3 | 2p | 18.238367 | .01002850 |
| 4 | 5p | 22.414738 | .00189013 |
| 5 | 5p | 4.801078 | .00110527 |
| 6 | 2p | 79.325508 | -.00000230 |
| ORB.ENERGY,a.u. | -23.327000 | ||
| NORM | 1.000000 | < R > | .342472 | < R2 > | .141851 | < 1/R > | 3.686366 | < 1/R**2 > | 18.357969 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.565627 | .38496725 |
| 2 | 2s | 6.573558 | -.81428508 |
| 3 | 3s | 9.414508 | -.28521495 |
| 4 | 4s | 31.730364 | .00115009 |
| 5 | 5s | 18.403070 | -.00928163 |
| 6 | 5s | 7.247033 | .01661186 |
| ORB.ENERGY,a.u. | -23.265000 | ||
| NORM | 1.000000 | < R > | .396399 | < R2 > | .183780 | < 1/R > | 3.709410 | < 1/R**2 > | 55.611194 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.196837 | .93720996 |
| 2 | 1s | 24.936029 | .05999747 |
| 3 | 2s | 14.929670 | .02005368 |
| 4 | 3s | 18.288149 | -.01483814 |
| 5 | 4s | 82.261919 | -.00006331 |
| 6 | 5s | 39.014687 | .00066410 |
| 7 | 5s | 9.661124 | .00004809 |
| ORB.ENERGY,a.u. | -121.620000 |
| NORM | 1.000000 | < R > | .090550 | < R2 > | .010978 | < 1/R > | 16.646704 | < 1/R**2 > | 557.499045 |
Total Energy= -364.03284358 a.u.
Kinetic Energy= 364.02462642 a.u.
Potential Energy= -728.05747001 a.u.
Virial Ratio = -2.00002257