(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 4 D Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4232.
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 | 3d- electron | |
| 1 | 3d | 1.155008 | 1.02234787 |
| 2 | 4d | 1.239070 | -.46169899 |
| 3 | 3d | 2.282961 | .77990939 |
| 4 | 4d | 2.784638 | -.38824468 |
| 5 | 5d | 3.249640 | .07179967 |
| 6 | 3d | 7.286388 | .01671516 |
| 7 | 4d | 40.072091 | .00000929 |
| ORB.ENERGY,a.u. | -.926000 | ||
| NORM | 1.000000 | < R > | 2.048253 | < R2 > | 5.039343 | < 1/R > | .606878 | < 1/R**2 > | .480284 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.859905 | .36117157 |
| 2 | 2p | 1.695188 | -.81196260 |
| 3 | 3p | 2.390780 | -.36671639 |
| 4 | 2p | 9.449192 | .09548873 |
| 5 | 4p | 2.711842 | .05887110 |
| 6 | 3p | 13.682246 | -.00441325 |
| 7 | 4p | 32.017985 | -.00026784 |
| 8 | 5p | 97.650833 | -.00000602 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.584453 | < R2 > | 2.912472 | < 1/R > | .841978 | < 1/R**2 > | 1.560602 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.381846 | -.31859055 |
| 2 | 1s | 12.290408 | .19091519 |
| 3 | 1s | 91.070443 | .00002955 |
| 4 | 2s | 5.759843 | -.21645661 |
| 5 | 3s | 2.632966 | .94943821 |
| 6 | 4s | 4.642919 | .13972826 |
| 7 | 3s | 37.523822 | -.00065384 |
| 8 | 5s | 2.410537 | .10054564 |
| 9 | 4s | 105.442843 | -.00001391 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.445621 | < R2 > | 2.395089 | < 1/R > | .940640 | < 1/R**2 > | 5.157083 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.957440 | .41333062 |
| 2 | 3p | 7.908709 | .49196582 |
| 3 | 4p | 6.542054 | .18788939 |
| 4 | 5p | 5.317736 | .01829934 |
| 5 | 5p | 34.641456 | -.00021041 |
| 6 | 3p | 2.518367 | .00147002 |
| 7 | 2p | 24.092090 | .00152990 |
| 8 | 4p | 90.675757 | .00000592 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404791 | < R2 > | .203226 | < 1/R > | 3.207049 | < 1/R**2 > | 14.320761 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.753082 | .37591269 |
| 2 | 2s | 6.940061 | -.76840881 |
| 3 | 3s | 6.427005 | -.16203412 |
| 4 | 4s | 26.997067 | .00175986 |
| 5 | 2s | 4.875147 | -.19813997 |
| 6 | 3s | 17.882357 | .00645400 |
| 7 | 4s | 2.786923 | -.00063959 |
| 8 | 5s | 46.013201 | .00007476 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440667 | < R2 > | .229960 | < 1/R > | 3.321965 | < 1/R**2 > | 45.396896 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578750 | 1.01107210 |
| 2 | 2s | 20.666971 | -.01843703 |
| 3 | 3s | 15.076364 | .01705199 |
| 4 | 4s | 62.136240 | -.00039047 |
| 5 | 4s | 8.137009 | .00130568 |
| 6 | 5s | 80.288119 | .00011164 |
| 7 | 5s | 8.274877 | -.00056810 |
| 8 | 2s | 28.472702 | -.00340559 |
| 9 | 2s | 168.671669 | .00000211 |
| 10 | 3s | 1.795828 | -.00000660 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091279 | < R2 > | .011195 | < 1/R > | 16.561626 | < 1/R**2 > | 553.079583 |
Total Energy= -457.47584158 a.u.
Kinetic Energy= 457.53566231 a.u.
Potential Energy= -915.01150389 a.u.
Virial Ratio = -1.99986925