(1s 2 2s 2 2p 6 3s 2 3p 3 ) 2 D Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2231.
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 | 2p | 4.545069 | .48220043 |
| 2 | 2p | 1.845960 | -1.01082827 |
| 3 | 3p | 1.740165 | -.17009149 |
| 4 | 2p | 10.632916 | .06711268 |
| 5 | 4p | 6.227062 | -.04741412 |
| 6 | 5p | 47.114313 | -.00003525 |
| 7 | 4p | 13.709962 | .00671625 |
| ORB.ENERGY,a.u. | -1.514300 | ||
| NORM | 1.000000 | < R > | 1.611484 | < R2 > | 3.019488 | < 1/R > | .828826 | < 1/R**2 > | 1.516919 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.268960 | -.42816021 |
| 2 | 1s | 12.765062 | .16817364 |
| 3 | 2s | 6.223001 | -.19727749 |
| 4 | 3s | 2.616228 | 1.03541945 |
| 5 | 4s | 4.641369 | .20408513 |
| 6 | 3s | 18.463040 | .00359073 |
| 7 | 5s | 2.381644 | .09930892 |
| 8 | 4s | 56.772932 | -.00005229 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.457392 | < R2 > | 2.435523 | < 1/R > | .932258 | < 1/R**2 > | 5.059184 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.974167 | .41151508 |
| 2 | 3p | 7.909652 | .49362546 |
| 3 | 4p | 6.535361 | .18854624 |
| 4 | 5p | 5.260820 | .01859816 |
| 5 | 5p | 30.978145 | -.00033920 |
| 6 | 3p | 2.159887 | .00185500 |
| 7 | 2p | 22.894562 | .00166238 |
| 8 | 4p | 36.734322 | -.00019174 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .405326 | < R2 > | .203854 | < 1/R > | 3.203780 | < 1/R**2 > | 14.295020 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.755609 | .37543527 |
| 2 | 2s | 6.935751 | -.76800678 |
| 3 | 3s | 6.425879 | -.16200999 |
| 4 | 4s | 27.490181 | .00195668 |
| 5 | 2s | 4.864627 | -.19828692 |
| 6 | 3s | 17.525569 | .00636212 |
| 7 | 4s | 3.026693 | -.00105482 |
| 8 | 5s | 56.039974 | .00003500 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .441101 | < R2 > | .230456 | < 1/R > | 3.318686 | < 1/R**2 > | 45.314199 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577896 | 1.01108967 |
| 2 | 2s | 20.706323 | -.01845514 |
| 3 | 3s | 15.050623 | .01708336 |
| 4 | 4s | 61.679029 | -.00038536 |
| 5 | 4s | 8.153170 | .00129902 |
| 6 | 5s | 79.221701 | .00010994 |
| 7 | 5s | 8.361198 | -.00056408 |
| 8 | 2s | 28.433636 | -.00339851 |
| 9 | 2s | 162.006784 | .00000238 |
| 10 | 3s | 3.270800 | -.00002729 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091288 | < R2 > | .011198 | < 1/R > | 16.560515 | < 1/R**2 > | 553.021605 |
Total Energy= -458.22580052 a.u.
Kinetic Energy= 458.12271038 a.u.
Potential Energy= -916.34851090 a.u.
Virial Ratio = -2.00022503