(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 D Cl 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 1.000356 | 1.40759402 |
| 2 | 4d | 1.105398 | -2.71688134 |
| 3 | 3d | 2.022658 | .84644079 |
| 4 | 4d | 2.445494 | -.43640270 |
| 5 | 5d | 4.102009 | -.03754622 |
| 6 | 5d | 1.238203 | .36480645 |
| 7 | 3d | 7.296108 | .01373042 |
| 8 | 4d | 42.246071 | .00000554 |
| ORB.ENERGY,a.u. | -.590130 | ||
| NORM | 1.000000 | < R > | 4.324517 | < R2 > | 21.588588 | < 1/R > | .321257 | < 1/R**2 > | .194332 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 9.752350 | .09220504 |
| 2 | 3p | 16.126815 | -.00262397 |
| 3 | 4p | 33.749395 | -.00011971 |
| 4 | 2p | 5.047960 | .36397041 |
| 5 | 2p | 1.871541 | -.44635326 |
| 6 | 3p | 2.500404 | -.66947307 |
| ORB.ENERGY,a.u. | -1.927300 | ||
| NORM | 1.000000 | < R > | 1.472879 | < R2 > | 2.496748 | < 1/R > | .908580 | < 1/R**2 > | 1.815111 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.353502 | -.36475312 |
| 2 | 1s | 12.215613 | .20709985 |
| 3 | 1s | 61.573777 | .00009316 |
| 4 | 2s | 5.622546 | -.22536701 |
| 5 | 3s | 2.739043 | 1.05948068 |
| 6 | 4s | 4.776262 | .10508854 |
| 7 | 3s | 36.511813 | -.00058024 |
| 8 | 5s | 2.556615 | .03716019 |
| ORB.ENERGY,a.u. | -2.468800 | ||
| NORM | 1.000000 | < R > | 1.375420 | < R2 > | 2.153006 | < 1/R > | .991074 | < 1/R**2 > | 5.756249 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.787490 | .43114280 |
| 2 | 3p | 7.644355 | .51137630 |
| 3 | 5p | 4.427934 | .00572649 |
| 4 | 4p | 6.164487 | .15890089 |
| 5 | 2p | 24.300457 | .00157797 |
| 6 | 5p | 32.745929 | -.00015658 |
| 7 | 3p | 48.219978 | .00003063 |
| 8 | 4p | 1.919385 | .00004594 |
| ORB.ENERGY,a.u. | -9.665100 | ||
| NORM | 1.000000 | < R > | .404250 | < R2 > | .202582 | < 1/R > | 3.210104 | < 1/R**2 > | 14.343702 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.735658 | .37722014 |
| 2 | 2s | 6.942360 | -.76947124 |
| 3 | 3s | 6.360334 | -.16289415 |
| 4 | 4s | 27.575200 | .00176622 |
| 5 | 2s | 4.979884 | -.19723865 |
| 6 | 3s | 17.530197 | .00694639 |
| 7 | 4s | 3.043306 | -.00022722 |
| 8 | 5s | 48.393728 | .00004256 |
| ORB.ENERGY,a.u. | -12.188000 | ||
| NORM | 1.000000 | < R > | .439882 | < R2 > | .229015 | < 1/R > | 3.327353 | < 1/R**2 > | 45.529809 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.579314 | 1.01106397 |
| 2 | 2s | 20.621536 | -.01842405 |
| 3 | 3s | 15.112859 | .01700853 |
| 4 | 4s | 61.838029 | -.00038868 |
| 5 | 4s | 8.412662 | .00132276 |
| 6 | 5s | 79.797136 | .00010956 |
| 7 | 5s | 8.653582 | -.00052919 |
| 8 | 2s | 28.527612 | -.00343299 |
| 9 | 2s | 161.217625 | .00000242 |
| ORB.ENERGY,a.u. | -106.050000 |
| NORM | 1.000000 | < R > | .091272 | < R2 > | .011193 | < 1/R > | 16.562447 | < 1/R**2 > | 553.121668 |
Total Energy= -455.45012963 a.u.
Kinetic Energy= 455.45218686 a.u.
Potential Energy= -910.90231649 a.u.
Virial Ratio = -1.99999548