(1s 2 2s 2 2p 6 3s 2 3p 4 ) 1 D Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1231.
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 | 3p- electron | |
| 1 | 3p | 28.850276 | -.00011832 |
| 2 | 2p | 5.452089 | .39976373 |
| 3 | 2p | 1.462887 | -.86526218 |
| 4 | 3p | 2.648660 | -.22066196 |
| 5 | 2p | 13.291858 | .02034729 |
| 6 | 4p | 9.007531 | -.04494659 |
| 7 | 5p | 39.191045 | -.00010298 |
| 8 | 5p | 1.154376 | -.00101809 |
| ORB.ENERGY,a.u. | -.757440 | ||
| NORM | 1.000000 | < R > | 1.717324 | < R2 > | 3.469419 | < 1/R > | .780914 | < 1/R**2 > | 1.354974 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.089496 | -.08218073 |
| 2 | 1s | 12.741948 | .16573863 |
| 3 | 2s | 5.633637 | -.38621709 |
| 4 | 3s | 2.426844 | .86062779 |
| 5 | 4s | 4.312273 | .17460101 |
| 6 | 3s | 18.513249 | .00341338 |
| 7 | 5s | 2.160330 | .09104634 |
| 8 | 4s | 57.005157 | -.00005114 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.505452 | < R2 > | 2.614207 | < 1/R > | .902492 | < 1/R**2 > | 4.727375 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.344183 | .46806069 |
| 2 | 3p | 7.250816 | .50920408 |
| 3 | 4p | 5.781493 | .11606246 |
| 4 | 5p | 3.776228 | .00378095 |
| 5 | 2p | 16.299262 | .00787591 |
| 6 | 5p | 40.326044 | -.00014362 |
| 7 | 3p | 19.806559 | -.00183161 |
| 8 | 4p | 1.827572 | .00082295 |
| 9 | 4p | 126.357316 | .00000129 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405694 | < R2 > | .204319 | < 1/R > | 3.201806 | < 1/R**2 > | 14.280306 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.759497 | .37498682 |
| 2 | 2s | 6.933297 | -.76888705 |
| 3 | 3s | 6.432365 | -.16161180 |
| 4 | 4s | 28.206466 | .00173187 |
| 5 | 2s | 4.832967 | -.19790776 |
| 6 | 3s | 17.486578 | .00676589 |
| 7 | 5s | 3.526024 | -.00117853 |
| 8 | 4s | 1.836339 | -.00012979 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441478 | < R2 > | .230909 | < 1/R > | 3.316053 | < 1/R**2 > | 45.248933 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577486 | 1.01110101 |
| 2 | 2s | 20.728586 | -.01846890 |
| 3 | 3s | 15.036126 | .01710010 |
| 4 | 4s | 61.772287 | -.00038460 |
| 5 | 4s | 8.096175 | .00128254 |
| 6 | 5s | 79.653422 | .00011116 |
| 7 | 5s | 8.204245 | -.00057905 |
| 8 | 2s | 28.410171 | -.00339030 |
| 9 | 2s | 154.411864 | .00000254 |
| 10 | 3s | 2.025512 | -.00002024 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.560009 | < 1/R**2 > | 552.995633 |
Total Energy= -459.04833347 a.u.
Kinetic Energy= 458.98445174 a.u.
Potential Energy= -918.03278521 a.u.
Virial Ratio = -2.00013918