(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 F Cl 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3342.
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 | 4d- electron | |
| 1 | 3d | 1.016295 | 1.18347162 |
| 2 | 4d | 1.107605 | -2.46499891 |
| 3 | 3d | 2.004857 | .77430035 |
| 4 | 4d | 2.400509 | -.39912016 |
| 5 | 5d | 4.097168 | -.02785269 |
| 6 | 5d | 1.212457 | .31549571 |
| 7 | 3d | 7.307156 | .01248283 |
| 8 | 4d | 55.418406 | .00000229 |
| ORB.ENERGY,a.u. | -.593750 | ||
| NORM | .999999 | < R > | 4.358868 | < R2 > | 21.599886 | < 1/R > | .305239 | < 1/R**2 > | .169421 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 9.347902 | .10793382 |
| 2 | 3p | 12.055748 | -.00742175 |
| 3 | 4p | 27.274323 | -.00056967 |
| 4 | 5p | 1.158871 | .00024134 |
| 5 | 3p | 32.755215 | -.00012656 |
| 6 | 2p | 4.977309 | .35861643 |
| 7 | 2p | 1.924418 | -.40189551 |
| 8 | 3p | 2.508896 | -.71843440 |
| ORB.ENERGY,a.u. | -1.927300 | ||
| NORM | 1.000000 | < R > | 1.459741 | < R2 > | 2.449451 | < 1/R > | .916852 | < 1/R**2 > | 1.847112 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.350376 | -.36534017 |
| 2 | 1s | 12.214047 | .20731977 |
| 3 | 1s | 62.136727 | .00009137 |
| 4 | 2s | 5.628086 | -.22547275 |
| 5 | 3s | 2.741795 | 1.06018663 |
| 6 | 4s | 4.761836 | .10487882 |
| 7 | 3s | 36.472817 | -.00058967 |
| 8 | 5s | 2.558301 | .03678926 |
| ORB.ENERGY,a.u. | -2.468800 | ||
| NORM | 1.000000 | < R > | 1.374282 | < R2 > | 2.149282 | < 1/R > | .991983 | < 1/R**2 > | 5.767583 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.786680 | .43122374 |
| 2 | 3p | 7.644220 | .51129236 |
| 3 | 5p | 4.456038 | .00563605 |
| 4 | 4p | 6.166367 | .15886243 |
| 5 | 2p | 24.287402 | .00158245 |
| 6 | 5p | 32.670389 | -.00015663 |
| 7 | 3p | 48.333165 | .00003051 |
| ORB.ENERGY,a.u. | -9.665100 | ||
| NORM | 1.000000 | < R > | .404203 | < R2 > | .202515 | < 1/R > | 3.210281 | < 1/R**2 > | 14.344776 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.735513 | .37722176 |
| 2 | 2s | 6.942232 | -.76948519 |
| 3 | 3s | 6.360351 | -.16289673 |
| 4 | 4s | 27.580132 | .00176523 |
| 5 | 2s | 4.980037 | -.19723881 |
| 6 | 3s | 17.507383 | .00695560 |
| 7 | 4s | 3.004939 | -.00020862 |
| 8 | 5s | 47.982320 | .00004598 |
| ORB.ENERGY,a.u. | -12.188000 | ||
| NORM | 1.000000 | < R > | .439883 | < R2 > | .229014 | < 1/R > | 3.327324 | < 1/R**2 > | 45.528970 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.579314 | 1.01106131 |
| 2 | 2s | 20.623550 | -.01842085 |
| 3 | 3s | 15.111383 | .01701014 |
| 4 | 4s | 61.845579 | -.00038854 |
| 5 | 4s | 8.418930 | .00132129 |
| 6 | 5s | 79.828321 | .00010953 |
| 7 | 5s | 8.664365 | -.00052839 |
| 8 | 2s | 28.527264 | -.00343294 |
| 9 | 2s | 160.337992 | .00000243 |
| ORB.ENERGY,a.u. | -106.050000 |
| NORM | 1.000000 | < R > | .091272 | < R2 > | .011193 | < 1/R > | 16.562395 | < 1/R**2 > | 553.118998 |
Total Energy= -455.45099716 a.u.
Kinetic Energy= 455.45570345 a.u.
Potential Energy= -910.90670062 a.u.
Virial Ratio = -1.99998967