(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 P Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2142.
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 | 1.185276 | .56767152 |
| 2 | 4d | 1.015876 | -.74343248 |
| 3 | 3d | 2.438281 | .37281558 |
| 4 | 4d | 3.779367 | -.06795775 |
| 5 | 5d | 3.252249 | -.10125981 |
| 6 | 5d | .900794 | -.59507977 |
| 7 | 3d | 7.627588 | .00709327 |
| ORB.ENERGY,a.u. | -.529180 | ||
| NORM | 1.000001 | < R > | 5.481560 | < R2 > | 34.560489 | < 1/R > | .253781 | < 1/R**2 > | .127199 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.894227 | .37571808 |
| 2 | 2p | 1.734566 | -.79160919 |
| 3 | 3p | 2.436500 | -.36898928 |
| 4 | 2p | 9.548412 | .09550570 |
| 5 | 4p | 1.862000 | .04198784 |
| 6 | 3p | 14.548968 | -.00372170 |
| 7 | 4p | 34.058005 | -.00017231 |
| 8 | 5p | 1.353938 | .00104495 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.532181 | < R2 > | 2.709649 | < 1/R > | .870711 | < 1/R**2 > | 1.666802 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.403553 | -.33021651 |
| 2 | 1s | 12.270544 | .19646692 |
| 3 | 1s | 66.319475 | .00007112 |
| 4 | 2s | 5.657001 | -.22504198 |
| 5 | 3s | 2.686464 | .99013689 |
| 6 | 4s | 4.730317 | .11779127 |
| 7 | 3s | 37.156213 | -.00056044 |
| 8 | 5s | 2.539111 | .08398025 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.417504 | < R2 > | 2.294682 | < 1/R > | .959511 | < 1/R**2 > | 5.375439 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.958370 | .41309155 |
| 2 | 3p | 7.908553 | .49212076 |
| 3 | 4p | 6.543745 | .18793550 |
| 4 | 5p | 5.320999 | .01828825 |
| 5 | 5p | 34.641812 | -.00020392 |
| 6 | 3p | 2.453588 | .00154660 |
| 7 | 2p | 24.096847 | .00153146 |
| 8 | 4p | 88.844702 | .00000634 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404838 | < R2 > | .203267 | < 1/R > | 3.206590 | < 1/R**2 > | 14.316531 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.754021 | .37590614 |
| 2 | 2s | 6.937188 | -.76840035 |
| 3 | 3s | 6.417585 | -.16214891 |
| 4 | 4s | 26.618285 | .00171084 |
| 5 | 2s | 4.892937 | -.19785765 |
| 6 | 3s | 17.941099 | .00645820 |
| 7 | 4s | 2.956827 | -.00056444 |
| 8 | 5s | 44.689248 | .00011563 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440591 | < R2 > | .229853 | < 1/R > | 3.322317 | < 1/R**2 > | 45.404585 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578535 | 1.01107606 |
| 2 | 2s | 20.674705 | -.01844076 |
| 3 | 3s | 15.070643 | .01705902 |
| 4 | 4s | 62.079873 | -.00038941 |
| 5 | 4s | 8.147332 | .00130139 |
| 6 | 5s | 80.211879 | .00011160 |
| 7 | 5s | 8.282392 | -.00056786 |
| 8 | 2s | 28.468651 | -.00340516 |
| 9 | 2s | 165.053563 | .00000221 |
| 10 | 3s | 1.770388 | -.00000722 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091281 | < R2 > | .011196 | < 1/R > | 16.561347 | < 1/R**2 > | 553.064718 |
Total Energy= -457.13459939 a.u.
Kinetic Energy= 457.13761131 a.u.
Potential Energy= -914.27221070 a.u.
Virial Ratio = -1.99999341