(1s 2 2s 2 2p 6 3s 2 3p 3 5d 1 ) 5 D Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5252.
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 | 4d | 1.040696 | .33958176 |
| 2 | 3d | .377559 | -2.43881634 |
| 3 | 5d | .448730 | 2.74888065 |
| 4 | 3d | 1.654176 | .31822586 |
| 5 | 4d | 2.079615 | -.09818399 |
| 6 | 5d | 4.729682 | .01247189 |
| 7 | 3d | 5.738050 | .01225074 |
| 8 | 5d | 11.315538 | -.00047533 |
| 9 | 4d | .188424 | .00226461 |
| ORB.ENERGY,a.u. | -.099071 | ||
| NORM | .999990 | < R > | 13.708893 | < R2 > | 213.058940 | < 1/R > | .104531 | < 1/R**2 > | .030070 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.206199 | .48089109 |
| 2 | 2p | 1.763039 | -1.18298766 |
| 3 | 3p | 10.259605 | -.05702168 |
| 4 | 4p | 5.431021 | .13323251 |
| 5 | 5p | 11.351787 | -.01888132 |
| 6 | 3p | 3.366727 | .00907987 |
| 7 | 4p | 34.914787 | -.00009070 |
| 8 | 5p | 1.524756 | -.00034724 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.599672 | < R2 > | 2.967131 | < 1/R > | .831941 | < 1/R**2 > | 1.519824 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.255933 | .53082922 |
| 2 | 1s | 13.475610 | .11005422 |
| 3 | 2s | 5.040273 | -.54784691 |
| 4 | 3s | 2.527119 | .63620400 |
| 5 | 4s | 4.556281 | .08432365 |
| 6 | 2s | 8.067247 | -.11596547 |
| 7 | 4s | 26.212871 | .00108324 |
| 8 | 2s | 31.553371 | -.00017006 |
| 9 | 5s | 1.727845 | -.02886070 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.460081 | < R2 > | 2.444820 | < 1/R > | .930323 | < 1/R**2 > | 5.036055 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.343044 | .46890801 |
| 2 | 3p | 7.253788 | .50881405 |
| 3 | 4p | 5.788095 | .11603221 |
| 4 | 5p | 3.784358 | .00267254 |
| 5 | 2p | 17.205929 | .00683915 |
| 6 | 5p | 37.334978 | -.00017766 |
| 7 | 3p | 22.251905 | -.00093045 |
| 8 | 4p | 100.329984 | .00000334 |
| 9 | 3p | .983189 | .00002885 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405140 | < R2 > | .203591 | < 1/R > | 3.204564 | < 1/R**2 > | 14.300278 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.756937 | .37535333 |
| 2 | 2s | 6.935142 | -.76910279 |
| 3 | 3s | 6.432238 | -.16169131 |
| 4 | 4s | 28.158108 | .00175064 |
| 5 | 2s | 4.846616 | -.19778089 |
| 6 | 3s | 17.519010 | .00672825 |
| 7 | 5s | 3.385580 | -.00085549 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441140 | < R2 > | .230503 | < 1/R > | 3.318418 | < 1/R**2 > | 45.307595 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577831 | 1.01109384 |
| 2 | 2s | 20.712261 | -.01846256 |
| 3 | 3s | 15.046792 | .01708757 |
| 4 | 4s | 61.945271 | -.00038668 |
| 5 | 4s | 8.070375 | .00129104 |
| 6 | 5s | 79.712183 | .00011140 |
| 7 | 5s | 8.176226 | -.00058212 |
| 8 | 2s | 28.416420 | -.00339148 |
| 9 | 2s | 165.569512 | .00000221 |
| 10 | 3s | 2.070934 | -.00001403 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091289 | < R2 > | .011198 | < 1/R > | 16.560481 | < 1/R**2 > | 553.019900 |
Total Energy= -458.32293454 a.u.
Kinetic Energy= 458.32560186 a.u.
Potential Energy= -916.64853640 a.u.
Virial Ratio = -1.99999418