(1s 2 2s 2 2p 6 3s 1 5s 1 ) 3 S Cl 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3050.
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 | 5s- electron | |
| 1 | 1s | 13.879860 | .04965906 |
| 2 | 2s | 5.219742 | -.22267022 |
| 3 | 3s | 2.484717 | .96054438 |
| 4 | 4s | 1.686129 | -2.53455980 |
| 5 | 5s | 1.428117 | 2.36152816 |
| 6 | 5s | 17.030664 | -.00456127 |
| 7 | 4s | 21.763319 | -.00142388 |
| 8 | 3s | 39.427571 | -.00006566 |
| ORB.ENERGY,a.u. | -.982560 | ||
| NORM | .999999 | < R > | 4.620635 | < R2 > | 23.831062 | < 1/R > | .300827 | < 1/R**2 > | .866663 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 2s | .515323 | .00084525 |
| 2 | 1s | 1.560931 | 2.90402369 |
| 3 | 1s | 18.794228 | .02031255 |
| 4 | 2s | 6.452479 | -1.38666749 |
| 5 | 3s | 1.964694 | -.69951056 |
| 6 | 4s | 5.673360 | -.69954937 |
| 7 | 5s | 9.270661 | -.11161869 |
| 8 | 4s | 13.146141 | -.01745517 |
| 9 | 2s | 74.278078 | .00000894 |
| 10 | 5s | 1.203582 | -.00235043 |
| ORB.ENERGY,a.u. | -3.489900 | ||
| NORM | 1.000000 | < R > | 1.283509 | < R2 > | 1.866069 | < 1/R > | 1.075102 | < 1/R**2 > | 6.893085 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.644023 | .44483322 |
| 2 | 3p | 7.652857 | .48753705 |
| 3 | 5p | 5.423495 | .00994993 |
| 4 | 4p | 6.386495 | .16001200 |
| 5 | 2p | 21.352775 | .00284976 |
| 6 | 5p | 40.106829 | -.00014111 |
| 7 | 3p | 80.092016 | .00000290 |
| 8 | 3p | .693357 | .00002003 |
| ORB.ENERGY,a.u. | -10.990000 | ||
| NORM | 1.000000 | < R > | .401963 | < R2 > | .199869 | < 1/R > | 3.223113 | < 1/R**2 > | 14.442219 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.681000 | .38012690 |
| 2 | 2s | 7.072734 | -.82645418 |
| 3 | 3s | 6.255646 | -.29640347 |
| 4 | 4s | 28.560240 | .00170958 |
| 5 | 3s | 16.793732 | .00857501 |
| 6 | 2s | 3.903758 | -.02230296 |
| 7 | 4s | .632727 | -.00599556 |
| 8 | 5s | .715435 | .00507150 |
| 9 | 3s | .822254 | .00088871 |
| ORB.ENERGY,a.u. | -13.632000 | ||
| NORM | 1.000000 | < R > | .439059 | < R2 > | .228056 | < 1/R > | 3.333168 | < 1/R**2 > | 45.673189 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.580179 | 1.01106544 |
| 2 | 2s | 20.558673 | -.01842356 |
| 3 | 3s | 15.147104 | .01696943 |
| 4 | 4s | 60.310520 | -.00039637 |
| 5 | 4s | 8.468861 | .00135025 |
| 6 | 5s | 76.960711 | .00010895 |
| 7 | 5s | 8.716492 | -.00052781 |
| 8 | 2s | 28.681085 | -.00344848 |
| 9 | 2s | 148.261465 | .00000333 |
| 10 | 3s | 2.220610 | -.00000925 |
| ORB.ENERGY,a.u. | -107.620000 |
| NORM | 1.000000 | < R > | .091261 | < R2 > | .011190 | < 1/R > | 16.563840 | < 1/R**2 > | 553.196676 |
Total Energy= -449.90635700 a.u.
Kinetic Energy= 449.91116261 a.u.
Potential Energy= -899.81751962 a.u.
Virial Ratio = -1.99998932