(1s 2 2s 2 2p 6 3s 2 3d 1 ) 2 D Cl 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 1.587037 | 1.17482289 |
| 2 | 4d | 1.687053 | -.51380458 |
| 3 | 3d | 2.862867 | .55540076 |
| 4 | 4d | 3.497028 | -.20953459 |
| 5 | 5d | 6.352198 | -.01197618 |
| 6 | 3d | 8.137956 | .01307537 |
| 7 | 4d | 55.853270 | .00000402 |
| ORB.ENERGY,a.u. | -1.653300 | ||
| NORM | 1.000000 | < R > | 1.641141 | < R2 > | 3.165661 | < 1/R > | .739302 | < 1/R**2 > | .693952 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.485859 | -.48155409 |
| 2 | 1s | 12.185831 | .19949133 |
| 3 | 1s | 35.269029 | .00056723 |
| 4 | 2s | 6.384427 | -.18951405 |
| 5 | 3s | 2.709520 | 1.09113173 |
| 6 | 4s | 4.528894 | .21596046 |
| 7 | 3s | 36.455373 | -.00025507 |
| 8 | 5s | 2.420858 | .01330886 |
| ORB.ENERGY,a.u. | -3.147200 | ||
| NORM | 1.000000 | < R > | 1.364034 | < R2 > | 2.116600 | < 1/R > | 1.000382 | < 1/R**2 > | 5.871349 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.747264 | .43410819 |
| 2 | 3p | 7.676762 | .49950456 |
| 3 | 5p | 4.727482 | .00749376 |
| 4 | 4p | 6.255279 | .16406595 |
| 5 | 2p | 22.301131 | .00224528 |
| 6 | 5p | 38.418804 | -.00016903 |
| 7 | 4p | 116.458289 | .00000206 |
| 8 | 3p | 7.505577 | .00114618 |
| 9 | 5p | 2.043309 | .00006881 |
| ORB.ENERGY,a.u. | -10.431000 | ||
| NORM | 1.000000 | < R > | .403706 | < R2 > | .201985 | < 1/R > | 3.213750 | < 1/R**2 > | 14.373240 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.718151 | .37844689 |
| 2 | 2s | 6.948010 | -.77049232 |
| 3 | 3s | 6.305397 | -.16366946 |
| 4 | 4s | 27.717372 | .00176679 |
| 5 | 2s | 5.057183 | -.19660538 |
| 6 | 3s | 17.386767 | .00727388 |
| 7 | 5s | 3.234358 | -.00008051 |
| 8 | 5s | 48.435467 | .00003826 |
| ORB.ENERGY,a.u. | -12.871000 | ||
| NORM | 1.000000 | < R > | .439299 | < R2 > | .228353 | < 1/R > | 3.331793 | < 1/R**2 > | 45.641927 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.580714 | 1.01101871 |
| 2 | 2s | 20.553532 | -.01838611 |
| 3 | 3s | 15.158773 | .01696100 |
| 4 | 4s | 61.425772 | -.00040822 |
| 5 | 4s | 8.560307 | .00129624 |
| 6 | 5s | 79.054297 | .00011778 |
| 7 | 5s | 8.756492 | -.00054094 |
| 8 | 2s | 28.644729 | -.00344528 |
| 9 | 2s | 164.109972 | .00000235 |
| 10 | 3s | 5.552706 | .00009387 |
| ORB.ENERGY,a.u. | -106.790000 |
| NORM | 1.000000 | < R > | .091259 | < R2 > | .011190 | < 1/R > | 16.563961 | < 1/R**2 > | 553.200791 |
Total Energy= -454.06998405 a.u.
Kinetic Energy= 454.06493355 a.u.
Potential Energy= -908.13491760 a.u.
Virial Ratio = -2.00001112