(1s 2 2s 2 2p 6 3d 1 ) 2 D Cl 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 4d | 2.074337 | -.56537669 |
| 2 | 3d | 3.183768 | .49732783 |
| 3 | 4d | 4.060884 | -.17998537 |
| 4 | 5d | 7.027046 | -.01097364 |
| 5 | 3d | 8.401248 | .01289447 |
| 6 | 4d | 46.274759 | .00001009 |
| 7 | 3d | 1.950322 | 1.22982087 |
| ORB.ENERGY,a.u. | -2.857200 | ||
| NORM | 1.000000 | < R > | 1.380271 | < R2 > | 2.208600 | < 1/R > | .864404 | < 1/R**2 > | .929425 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.591777 | .44964030 |
| 2 | 3p | 7.660336 | .47775615 |
| 3 | 5p | 5.782731 | .01433847 |
| 4 | 4p | 6.475272 | .15851258 |
| 5 | 2p | 22.758639 | .00271749 |
| 6 | 5p | 11.450115 | .00027226 |
| 7 | 4p | 22.042046 | .00090102 |
| 8 | 3p | 34.659584 | .00020293 |
| 9 | 5p | 4.068006 | .00076184 |
| ORB.ENERGY,a.u. | -11.896000 | ||
| NORM | 1.000000 | < R > | .401361 | < R2 > | .199256 | < 1/R > | 3.227680 | < 1/R**2 > | 14.481337 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.668128 | .38050880 |
| 2 | 2s | 7.066842 | -.83622607 |
| 3 | 3s | 6.183022 | -.30768853 |
| 4 | 4s | 28.370947 | .00169751 |
| 5 | 3s | 16.784706 | .00883156 |
| 6 | 4s | 4.318508 | -.00394202 |
| 7 | 5s | 4.125497 | .00087439 |
| ORB.ENERGY,a.u. | -14.454000 | ||
| NORM | 1.000000 | < R > | .439145 | < R2 > | .228105 | < 1/R > | 3.332002 | < 1/R**2 > | 45.638351 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.580558 | 1.01108260 |
| 2 | 2s | 20.549778 | -.01844855 |
| 3 | 3s | 15.199552 | .01691409 |
| 4 | 4s | 60.566237 | -.00038095 |
| 5 | 4s | 8.563891 | .00160384 |
| 6 | 5s | 77.642007 | .00010122 |
| 7 | 5s | 9.129354 | -.00071636 |
| 8 | 2s | 28.555469 | -.00347432 |
| 9 | 2s | 146.352241 | .00000342 |
| ORB.ENERGY,a.u. | -108.560000 |
| NORM | 1.000000 | < R > | .091255 | < R2 > | .011188 | < 1/R > | 16.564626 | < 1/R**2 > | 553.242161 |
Total Energy= -447.62824726 a.u.
Kinetic Energy= 447.62208638 a.u.
Potential Energy= -895.25033363 a.u.
Virial Ratio = -2.00001376