(1s 2 2s 2 2p 6 3s 2 3p 3 4s 1 ) 5 S Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5040.
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 | 4s- electron | |
| 1 | 1s | 15.602839 | .03566937 |
| 2 | 2s | 5.574338 | -.17151540 |
| 3 | 3s | 2.777067 | .40199599 |
| 4 | 4s | .991871 | -.75969826 |
| 5 | 5s | 1.581354 | -.33084868 |
| 6 | 4s | 27.741442 | .00198256 |
| 7 | 5s | 37.411989 | -.00062798 |
| 8 | 2s | 16.603982 | .00659189 |
| 9 | 3s | .469408 | -.07481615 |
| 10 | 2s | .408530 | .10712385 |
| ORB.ENERGY,a.u. | -.367440 | ||
| NORM | 1.000000 | < R > | 4.212411 | < R2 > | 20.008954 | < 1/R > | .309299 | < 1/R**2 > | .670873 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.251902 | .46917352 |
| 2 | 2p | 1.775448 | -1.16031522 |
| 3 | 3p | 10.454976 | -.05164914 |
| 4 | 4p | 5.456978 | .14270088 |
| 5 | 5p | 11.569405 | -.01793817 |
| 6 | 4p | 1.434224 | -.02953857 |
| 7 | 4p | 34.792061 | -.00007652 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.614975 | < R2 > | 3.037258 | < 1/R > | .826122 | < 1/R**2 > | 1.501658 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.588436 | 1.97859003 |
| 2 | 1s | 17.267427 | .03078894 |
| 3 | 2s | 6.070417 | -1.14750706 |
| 4 | 3s | 1.246807 | -.05855731 |
| 5 | 4s | 4.977493 | -.38896062 |
| 6 | 5s | 8.024890 | -.12700372 |
| 7 | 4s | 1.173543 | .03720642 |
| 8 | 3s | 55.926602 | -.00017673 |
| 9 | 4s | 84.519910 | .00005505 |
| 10 | 2s | 194.528804 | -.00000122 |
| 11 | 5s | .442694 | .00012201 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.469080 | < R2 > | 2.485852 | < 1/R > | .926661 | < 1/R**2 > | 5.002979 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.344302 | .46865209 |
| 2 | 3p | 7.254006 | .50904428 |
| 3 | 4p | 5.784956 | .11611958 |
| 4 | 5p | 3.811461 | .00267802 |
| 5 | 2p | 17.199454 | .00684490 |
| 6 | 5p | 37.220672 | -.00018008 |
| 7 | 3p | 22.304775 | -.00092726 |
| 8 | 4p | 100.087222 | .00000341 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405214 | < R2 > | .203674 | < 1/R > | 3.204109 | < 1/R**2 > | 14.296710 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.766250 | .37499992 |
| 2 | 2s | 6.931786 | -.76843829 |
| 3 | 3s | 6.471221 | -.16122069 |
| 4 | 4s | 27.253789 | .00198460 |
| 5 | 2s | 4.815962 | -.19816667 |
| 6 | 3s | 17.808097 | .00595370 |
| 7 | 5s | 2.918137 | -.00061694 |
| 8 | 5s | 53.927837 | .00004093 |
| 9 | 4s | .876061 | -.00011695 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441108 | < R2 > | .230468 | < 1/R > | 3.318670 | < 1/R**2 > | 45.314146 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577844 | 1.01109317 |
| 2 | 2s | 20.710404 | -.01846207 |
| 3 | 3s | 15.047699 | .01708654 |
| 4 | 4s | 61.976926 | -.00038686 |
| 5 | 4s | 8.068792 | .00129098 |
| 6 | 5s | 79.690421 | .00011147 |
| 7 | 5s | 8.177663 | -.00058229 |
| 8 | 2s | 28.416783 | -.00339166 |
| 9 | 2s | 168.085181 | .00000215 |
| 10 | 3s | 1.053835 | -.00002304 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091288 | < R2 > | .011198 | < 1/R > | 16.560506 | < 1/R**2 > | 553.020848 |
Total Energy= -458.58267559 a.u.
Kinetic Energy= 458.59302526 a.u.
Potential Energy= -917.17570085 a.u.
Virial Ratio = -1.99997743