(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 D Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 1.115106 | .67025800 |
| 2 | 4d | .824850 | -.73781657 |
| 3 | 3d | 2.561131 | .31700315 |
| 4 | 4d | 3.736857 | -.06465066 |
| 5 | 5d | 3.286698 | -.08885956 |
| 6 | 5d | .829704 | -.52102656 |
| 7 | 3d | 7.761201 | .00644680 |
| ORB.ENERGY,a.u. | -.489060 | ||
| NORM | .999999 | < R > | 6.027269 | < R2 > | 42.930715 | < 1/R > | .249835 | < 1/R**2 > | .129979 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.908089 | .37645165 |
| 2 | 2p | 1.723849 | -.80042315 |
| 3 | 3p | 2.462842 | -.35606587 |
| 4 | 2p | 9.601592 | .09359871 |
| 5 | 4p | 1.824862 | .03909938 |
| 6 | 3p | 15.014004 | -.00331480 |
| 7 | 4p | 34.180148 | -.00014887 |
| 8 | 5p | 1.027902 | -.00103546 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.535081 | < R2 > | 2.722842 | < 1/R > | .870046 | < 1/R**2 > | 1.666689 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.350630 | -.33070262 |
| 2 | 1s | 12.268646 | .19525397 |
| 3 | 1s | 62.224140 | .00008640 |
| 4 | 2s | 5.739135 | -.22221356 |
| 5 | 3s | 2.682218 | .97491234 |
| 6 | 4s | 4.642689 | .12935896 |
| 7 | 3s | 36.556051 | -.00055765 |
| 8 | 5s | 2.551334 | .08843401 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.418657 | < R2 > | 2.298886 | < 1/R > | .958800 | < 1/R**2 > | 5.367664 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.959371 | .41299691 |
| 2 | 3p | 7.908580 | .49222437 |
| 3 | 4p | 6.542678 | .18798621 |
| 4 | 5p | 5.309213 | .01834401 |
| 5 | 5p | 34.754004 | -.00020714 |
| 6 | 3p | 2.327405 | .00165132 |
| 7 | 2p | 24.092093 | .00152851 |
| 8 | 4p | 89.961083 | .00000597 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404888 | < R2 > | .203339 | < 1/R > | 3.206390 | < 1/R**2 > | 14.315228 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.754157 | .37590787 |
| 2 | 2s | 6.937206 | -.76840007 |
| 3 | 3s | 6.418086 | -.16214484 |
| 4 | 4s | 26.617873 | .00171363 |
| 5 | 2s | 4.892937 | -.19785804 |
| 6 | 3s | 17.946619 | .00645782 |
| 7 | 4s | 2.926163 | -.00056707 |
| 8 | 5s | 44.854476 | .00011338 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440583 | < R2 > | .229844 | < 1/R > | 3.322379 | < 1/R**2 > | 45.406154 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578542 | 1.01107609 |
| 2 | 2s | 20.674366 | -.01844080 |
| 3 | 3s | 15.070913 | .01705866 |
| 4 | 4s | 62.082015 | -.00038946 |
| 5 | 4s | 8.147338 | .00130139 |
| 6 | 5s | 80.215597 | .00011161 |
| 7 | 5s | 8.282648 | -.00056780 |
| 8 | 2s | 28.468874 | -.00340517 |
| 9 | 2s | 165.196604 | .00000221 |
| 10 | 3s | 1.765205 | -.00000716 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091281 | < R2 > | .011196 | < 1/R > | 16.561360 | < 1/R**2 > | 553.065362 |
Total Energy= -457.13960749 a.u.
Kinetic Energy= 457.09754884 a.u.
Potential Energy= -914.23715633 a.u.
Virial Ratio = -2.00009201