(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 1 D Cl 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1252.
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 | 1.671264 | .43827262 |
| 2 | 4d | .904750 | -2.88839207 |
| 3 | 5d | .875330 | 3.11164977 |
| 4 | 3d | 3.665162 | .12743965 |
| 5 | 4d | 5.025359 | -.04069604 |
| 6 | 5d | 15.805898 | .00047281 |
| 7 | 3d | 13.827185 | .00036898 |
| ORB.ENERGY,a.u. | -.368360 | ||
| NORM | 1.000000 | < R > | 7.431027 | < R2 > | 62.621649 | < 1/R > | .190494 | < 1/R**2 > | .086243 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.991278 | .37101985 |
| 2 | 2p | 1.934879 | -.43782276 |
| 3 | 3p | 2.502496 | -.68666736 |
| 4 | 2p | 9.643022 | .09757180 |
| 5 | 3p | 15.211648 | -.00326302 |
| 6 | 4p | 34.127480 | -.00015732 |
| 7 | 5p | 1.393114 | .00044394 |
| ORB.ENERGY,a.u. | -1.927300 | ||
| NORM | 1.000000 | < R > | 1.460433 | < R2 > | 2.452285 | < 1/R > | .916538 | < 1/R**2 > | 1.845986 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.928323 | -.40590888 |
| 2 | 1s | 12.272796 | .20151923 |
| 3 | 1s | 62.630525 | .00008847 |
| 4 | 2s | 5.942982 | -.20850354 |
| 5 | 3s | 2.733804 | 1.06853588 |
| 6 | 4s | 4.641752 | .14485933 |
| 7 | 3s | 36.590318 | -.00058335 |
| 8 | 5s | 2.544600 | .02909875 |
| ORB.ENERGY,a.u. | -2.468800 | ||
| NORM | 1.000000 | < R > | 1.371028 | < R2 > | 2.138677 | < 1/R > | .994609 | < 1/R**2 > | 5.800333 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.785609 | .43134203 |
| 2 | 3p | 7.644084 | .51116491 |
| 3 | 5p | 4.457757 | .00557928 |
| 4 | 4p | 6.168637 | .15882191 |
| 5 | 2p | 24.267869 | .00158737 |
| 6 | 5p | 32.496306 | -.00015795 |
| 7 | 3p | 48.914882 | .00003006 |
| 8 | 3p | 1.397115 | .00005515 |
| ORB.ENERGY,a.u. | -9.665100 | ||
| NORM | 1.000000 | < R > | .404158 | < R2 > | .202460 | < 1/R > | 3.210496 | < 1/R**2 > | 14.346217 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.736007 | .37723634 |
| 2 | 2s | 6.941490 | -.76947678 |
| 3 | 3s | 6.360689 | -.16290250 |
| 4 | 4s | 27.645813 | .00177585 |
| 5 | 2s | 4.984112 | -.19719597 |
| 6 | 3s | 17.497419 | .00694293 |
| 7 | 4s | 2.774778 | -.00017175 |
| 8 | 5s | 48.710160 | .00003939 |
| ORB.ENERGY,a.u. | -12.188000 | ||
| NORM | 1.000000 | < R > | .439831 | < R2 > | .228950 | < 1/R > | 3.327652 | < 1/R**2 > | 45.536894 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.579314 | 1.01105988 |
| 2 | 2s | 20.624809 | -.01841925 |
| 3 | 3s | 15.111383 | .01701012 |
| 4 | 4s | 61.825954 | -.00038845 |
| 5 | 4s | 8.419033 | .00132162 |
| 6 | 5s | 79.821500 | .00010956 |
| 7 | 5s | 8.659501 | -.00052860 |
| 8 | 2s | 28.526916 | -.00343290 |
| 9 | 2s | 159.833721 | .00000246 |
| ORB.ENERGY,a.u. | -106.050000 |
| NORM | 1.000000 | < R > | .091273 | < R2 > | .011193 | < 1/R > | 16.562372 | < 1/R**2 > | 553.117731 |
Total Energy= -455.22503558 a.u.
Kinetic Energy= 455.23016023 a.u.
Potential Energy= -910.45519581 a.u.
Virial Ratio = -1.99998874