(1s 2 2s 2 2p 6 3s 2 3p 2 5d 1 ) 2 P Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2152.
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 | 1.300438 | .36283300 |
| 2 | 4d | .757265 | -1.95328552 |
| 3 | 5d | .657407 | 2.17339094 |
| 4 | 3d | 2.665076 | .15969111 |
| 5 | 4d | 3.350031 | -.04614729 |
| 6 | 5d | 5.551431 | .00514888 |
| 7 | 3d | 7.164927 | .00691178 |
| ORB.ENERGY,a.u. | -.393200 | ||
| NORM | 1.000004 | < R > | 9.614209 | < R2 > | 105.088053 | < 1/R > | .150602 | < 1/R**2 > | .058640 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.880294 | .38003931 |
| 2 | 2p | 1.751812 | -.79242555 |
| 3 | 3p | 2.425879 | -.37345785 |
| 4 | 2p | 9.535600 | .09660406 |
| 5 | 4p | 1.881908 | .04473660 |
| 6 | 3p | 14.406614 | -.00385888 |
| 7 | 4p | 36.110865 | -.00026285 |
| 8 | 5p | 52.037045 | .00006555 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.526285 | < R2 > | 2.687846 | < 1/R > | .874189 | < 1/R**2 > | 1.679836 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.379748 | -.33364868 |
| 2 | 1s | 12.270624 | .19687167 |
| 3 | 1s | 65.360449 | .00007443 |
| 4 | 2s | 5.662071 | -.22516643 |
| 5 | 3s | 2.695400 | .99617687 |
| 6 | 4s | 4.733690 | .11571949 |
| 7 | 3s | 37.035714 | -.00056014 |
| 8 | 5s | 2.546464 | .08247963 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.414105 | < R2 > | 2.283060 | < 1/R > | .961993 | < 1/R**2 > | 5.405147 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.957716 | .41313916 |
| 2 | 3p | 7.908498 | .49206071 |
| 3 | 4p | 6.544905 | .18790238 |
| 4 | 5p | 5.329020 | .01825037 |
| 5 | 5p | 34.526037 | -.00020031 |
| 6 | 3p | 2.464951 | .00154931 |
| 7 | 2p | 24.109377 | .00153242 |
| 8 | 4p | 87.549446 | .00000675 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404811 | < R2 > | .203228 | < 1/R > | 3.206685 | < 1/R**2 > | 14.317046 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.754008 | .37591847 |
| 2 | 2s | 6.936974 | -.76842692 |
| 3 | 3s | 6.418201 | -.16214814 |
| 4 | 4s | 26.701652 | .00171010 |
| 5 | 2s | 4.893709 | -.19785209 |
| 6 | 3s | 17.904362 | .00647283 |
| 7 | 4s | 2.874301 | -.00051603 |
| 8 | 5s | 44.709387 | .00011422 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440569 | < R2 > | .229824 | < 1/R > | 3.322436 | < 1/R**2 > | 45.407339 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578500 | 1.01107673 |
| 2 | 2s | 20.675971 | -.01844138 |
| 3 | 3s | 15.069706 | .01706011 |
| 4 | 4s | 62.070703 | -.00038922 |
| 5 | 4s | 8.149176 | .00130067 |
| 6 | 5s | 80.201004 | .00011160 |
| 7 | 5s | 8.284387 | -.00056772 |
| 8 | 2s | 28.468081 | -.00340508 |
| 9 | 2s | 164.408935 | .00000223 |
| 10 | 3s | 1.783285 | -.00000734 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091282 | < R2 > | .011196 | < 1/R > | 16.561303 | < 1/R**2 > | 553.062332 |
Total Energy= -457.00028440 a.u.
Kinetic Energy= 457.00142165 a.u.
Potential Energy= -914.00170605 a.u.
Virial Ratio = -1.99999751