(1s 2 2s 2 2p 6 3s 2 3p 3 5d 1 ) 3 D Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 1.168554 | .60286194 |
| 2 | 4d | 1.599456 | -.21268832 |
| 3 | 5d | 4.556782 | .01955774 |
| 4 | 3d | 5.181727 | .01791630 |
| 5 | 5d | 10.661689 | -.00078925 |
| 6 | 4d | .744065 | 1.14090424 |
| 7 | 3d | .352132 | -3.99224676 |
| 8 | 5d | .407524 | 3.52788252 |
| ORB.ENERGY,a.u. | -.086775 | ||
| NORM | 1.000008 | < R > | 15.525794 | < R2 > | 277.735525 | < 1/R > | .101311 | < 1/R**2 > | .030446 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 4p | 5.403988 | .12996120 |
| 2 | 5p | 11.176842 | -.01923794 |
| 3 | 3p | 1.624839 | .07430969 |
| 4 | 4p | 35.049104 | -.00010307 |
| 5 | 5p | 1.656533 | -.00764467 |
| 6 | 2p | 6.175373 | .48591038 |
| 7 | 2p | 1.718087 | -1.23562875 |
| 8 | 3p | 10.117117 | -.06080297 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.600442 | < R2 > | 2.971124 | < 1/R > | .831856 | < 1/R**2 > | 1.520194 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.256467 | .53021247 |
| 2 | 1s | 13.478018 | .11001361 |
| 3 | 2s | 5.040730 | -.54756755 |
| 4 | 3s | 2.527965 | .63589695 |
| 5 | 4s | 4.552241 | .08441240 |
| 6 | 2s | 8.065336 | -.11596367 |
| 7 | 4s | 26.192427 | .00109322 |
| 8 | 2s | 31.870126 | -.00016330 |
| 9 | 5s | 1.717203 | -.02777194 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.460454 | < R2 > | 2.446375 | < 1/R > | .930158 | < 1/R**2 > | 5.034564 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.343272 | .46887665 |
| 2 | 3p | 7.253815 | .50884853 |
| 3 | 4p | 5.787232 | .11604947 |
| 4 | 5p | 3.756993 | .00271061 |
| 5 | 2p | 17.205500 | .00683814 |
| 6 | 5p | 37.287248 | -.00017838 |
| 7 | 3p | 22.262594 | -.00092970 |
| 8 | 4p | 100.413805 | .00000336 |
| 9 | 3p | 1.029306 | .00004770 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405155 | < R2 > | .203614 | < 1/R > | 3.204501 | < 1/R**2 > | 14.299861 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.756941 | .37535589 |
| 2 | 2s | 6.935150 | -.76910525 |
| 3 | 3s | 6.432445 | -.16169020 |
| 4 | 4s | 28.160226 | .00175049 |
| 5 | 2s | 4.846605 | -.19778133 |
| 6 | 3s | 17.518000 | .00672883 |
| 7 | 5s | 3.373815 | -.00085220 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441136 | < R2 > | .230498 | < 1/R > | 3.318443 | < 1/R**2 > | 45.308211 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577831 | 1.01109393 |
| 2 | 2s | 20.712182 | -.01846265 |
| 3 | 3s | 15.046841 | .01708752 |
| 4 | 4s | 61.944976 | -.00038669 |
| 5 | 4s | 8.070387 | .00129103 |
| 6 | 5s | 79.711575 | .00011140 |
| 7 | 5s | 8.176309 | -.00058212 |
| 8 | 2s | 28.416447 | -.00339149 |
| 9 | 2s | 165.641875 | .00000220 |
| 10 | 3s | 2.070354 | -.00001401 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091289 | < R2 > | .011198 | < 1/R > | 16.560483 | < 1/R**2 > | 553.019963 |
Total Energy= -458.32215633 a.u.
Kinetic Energy= 458.31329624 a.u.
Potential Energy= -916.63545257 a.u.
Virial Ratio = -2.00001933