(1s 2 2s 2 2p 6 3s 2 3p 2 4p 1 ) 2 D Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2241.
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 | 4p- electron | |
| 1 | 2p | .655665 | .56631118 |
| 2 | 5p | 1.285581 | .66761648 |
| 3 | 4p | 3.850136 | -.21510882 |
| 4 | 2p | 7.288019 | .07905317 |
| 5 | 5p | 2.765009 | -.27541098 |
| 6 | 3p | 9.947380 | -.01152141 |
| 7 | 4p | 32.459412 | -.00010048 |
| 8 | 3p | .621474 | -.09449590 |
| ORB.ENERGY,a.u. | -.685250 | ||
| NORM | 1.000000 | < R > | 4.365400 | < R2 > | 20.941257 | < 1/R > | .272285 | < 1/R**2 > | .162465 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.786738 | .38572040 |
| 2 | 2p | 1.871963 | -.74144432 |
| 3 | 3p | 2.341327 | -.42463435 |
| 4 | 2p | 8.927611 | .12152843 |
| 5 | 4p | 1.090697 | .06013845 |
| 6 | 3p | 16.530358 | -.00534651 |
| 7 | 4p | 12.495404 | -.01082837 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.495695 | < R2 > | 2.571176 | < 1/R > | .889134 | < 1/R**2 > | 1.731008 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.474349 | -.32440699 |
| 2 | 1s | 12.239686 | .19793311 |
| 3 | 1s | 59.365477 | .00010055 |
| 4 | 2s | 5.723462 | -.22106294 |
| 5 | 3s | 2.605233 | .98813901 |
| 6 | 4s | 4.622653 | .14630541 |
| 7 | 3s | 36.149632 | -.00055676 |
| 8 | 5s | 2.342662 | .04042686 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.415731 | < R2 > | 2.288914 | < 1/R > | .960920 | < 1/R**2 > | 5.393067 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.959490 | .41288517 |
| 2 | 3p | 7.908589 | .49227775 |
| 3 | 4p | 6.543548 | .18799777 |
| 4 | 5p | 5.326634 | .01827110 |
| 5 | 5p | 34.558571 | -.00020341 |
| 6 | 3p | 2.443165 | .00155184 |
| 7 | 2p | 24.098627 | .00153133 |
| 8 | 4p | 88.754217 | .00000640 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404883 | < R2 > | .203307 | < 1/R > | 3.206205 | < 1/R**2 > | 14.313174 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.753711 | .37585743 |
| 2 | 2s | 6.936455 | -.76838155 |
| 3 | 3s | 6.415044 | -.16216522 |
| 4 | 4s | 26.640390 | .00171695 |
| 5 | 2s | 4.894255 | -.19784079 |
| 6 | 3s | 17.859373 | .00648696 |
| 7 | 4s | 3.190827 | -.00061431 |
| 8 | 5s | 44.929757 | .00012321 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440656 | < R2 > | .229924 | < 1/R > | 3.321790 | < 1/R**2 > | 45.391132 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578361 | 1.01107931 |
| 2 | 2s | 20.682072 | -.01844366 |
| 3 | 3s | 15.065644 | .01706500 |
| 4 | 4s | 62.013335 | -.00038843 |
| 5 | 4s | 8.158890 | .00129727 |
| 6 | 5s | 80.167429 | .00011153 |
| 7 | 5s | 8.294720 | -.00056678 |
| 8 | 2s | 28.465567 | -.00340470 |
| 9 | 2s | 160.643140 | .00000233 |
| 10 | 3s | 1.910593 | -.00000789 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091283 | < R2 > | .011196 | < 1/R > | 16.561114 | < 1/R**2 > | 553.052427 |
Total Energy= -457.29932134 a.u.
Kinetic Energy= 457.29325679 a.u.
Potential Energy= -914.59257814 a.u.
Virial Ratio = -2.00001326