(1s 2 2s 2 5d 1 ) 2 D Cl 12+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | 5d- electron | |
| 1 | 3d | 2.873217 | 2.38441818 |
| 2 | 4d | 2.580216 | -7.91057334 |
| 3 | 5d | 2.625853 | 6.24586887 |
| 4 | 3d | 6.183104 | .05270107 |
| 5 | 5d | 9.736073 | -.00994739 |
| 6 | 4d | 39.033715 | .00015008 |
| 7 | 5d | 2.195865 | .02396027 |
| 8 | 5d | 52.781222 | -.00006900 |
| ORB.ENERGY,a.u. | -3.427400 | ||
| NORM | 1.000000 | < R > | 2.614639 | < R2 > | 7.757591 | < 1/R > | .530496 | < 1/R**2 > | .574358 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.170261 | .40994911 |
| 2 | 2s | 7.032108 | -.81654846 |
| 3 | 3s | 9.051041 | -.29010636 |
| 4 | 5s | 17.008339 | -.01479999 |
| 5 | 4s | 34.233738 | .00190140 |
| 6 | 5s | 51.416082 | -.00027298 |
| 7 | 5s | 7.662524 | .00547094 |
| ORB.ENERGY,a.u. | -26.848000 | ||
| NORM | 1.000000 | < R > | .388462 | < R2 > | .176211 | < 1/R > | 3.790925 | < 1/R**2 > | 57.866680 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.133056 | .93947048 |
| 2 | 1s | 25.726004 | .05956111 |
| 3 | 2s | 17.640702 | .01970446 |
| 4 | 3s | 20.083677 | -.01646210 |
| 5 | 5s | 40.451201 | .00088896 |
| 6 | 4s | 96.143692 | -.00003244 |
| 7 | 5s | 20.622932 | -.00148804 |
| ORB.ENERGY,a.u. | -127.550000 |
| NORM | 1.000000 | < R > | .090354 | < R2 > | .010921 | < 1/R > | 16.670293 | < 1/R**2 > | 558.734739 |
Total Energy= -338.78656775 a.u.
Kinetic Energy= 338.78312422 a.u.
Potential Energy= -677.56969196 a.u.
Virial Ratio = -2.00001016