(1s 2 2s 2 2p 6 3s 2 3p 3 3d 1 ) 5 D Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5232.
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 | .833755 | .88578946 |
| 2 | 4d | .895776 | -.39222321 |
| 3 | 3d | 1.816351 | 1.32722248 |
| 4 | 4d | 2.241658 | -1.03503263 |
| 5 | 5d | 2.680364 | .26747199 |
| 6 | 3d | 7.149489 | .01381713 |
| 7 | 4d | 33.251657 | .00001362 |
| ORB.ENERGY,a.u. | -.355860 | ||
| NORM | 1.000000 | < R > | 2.582682 | < R2 > | 8.266836 | < 1/R > | .499842 | < 1/R**2 > | .339775 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 3p | 1.662175 | .46643711 |
| 2 | 2p | 6.403947 | .42569496 |
| 3 | 2p | 1.506268 | -1.58486727 |
| 4 | 3p | 11.049792 | -.03928437 |
| 5 | 4p | 5.649272 | .13427399 |
| 6 | 5p | 12.049827 | -.01728305 |
| 7 | 4p | 39.301119 | -.00000978 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.654876 | < R2 > | 3.197595 | < 1/R > | .805614 | < 1/R**2 > | 1.427717 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.233003 | .51351064 |
| 2 | 1s | 13.459311 | .10889234 |
| 3 | 2s | 5.127027 | -.52036528 |
| 4 | 3s | 2.441859 | .59048843 |
| 5 | 4s | 4.297465 | .11767390 |
| 6 | 2s | 8.059386 | -.10976723 |
| 7 | 4s | 26.198207 | .00103988 |
| 8 | 2s | 30.761168 | -.00018822 |
| 9 | 5s | 1.577971 | -.01521062 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.485759 | < R2 > | 2.541914 | < 1/R > | .914931 | < 1/R**2 > | 4.866315 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.341477 | .46941812 |
| 2 | 3p | 7.254125 | .50822018 |
| 3 | 4p | 5.794432 | .11598215 |
| 4 | 5p | 3.885059 | .00271007 |
| 5 | 2p | 17.181873 | .00683858 |
| 6 | 5p | 37.491838 | -.00017427 |
| 7 | 3p | 21.996030 | -.00098112 |
| 8 | 4p | 102.557528 | .00000311 |
| 9 | 3p | .785472 | .00002086 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405021 | < R2 > | .203461 | < 1/R > | 3.205393 | < 1/R**2 > | 14.307147 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.755469 | .37544535 |
| 2 | 2s | 6.936839 | -.76911937 |
| 3 | 3s | 6.431756 | -.16170405 |
| 4 | 4s | 27.630642 | .00176191 |
| 5 | 2s | 4.844607 | -.19781980 |
| 6 | 3s | 17.613668 | .00662496 |
| 7 | 5s | 3.301926 | -.00093387 |
| 8 | 5s | 47.932911 | .00003845 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441124 | < R2 > | .230497 | < 1/R > | 3.318665 | < 1/R**2 > | 45.314471 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578062 | 1.01108981 |
| 2 | 2s | 20.703012 | -.01845873 |
| 3 | 3s | 15.053715 | .01707922 |
| 4 | 4s | 62.021037 | -.00038791 |
| 5 | 4s | 8.059854 | .00129577 |
| 6 | 5s | 79.847917 | .00011150 |
| 7 | 5s | 8.154950 | -.00058357 |
| 8 | 2s | 28.422106 | -.00339246 |
| 9 | 2s | 169.397551 | .00000210 |
| 10 | 3s | 1.841652 | -.00001184 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091286 | < R2 > | .011197 | < 1/R > | 16.560787 | < 1/R**2 > | 553.036153 |
Total Energy= -458.52129688 a.u.
Kinetic Energy= 458.58348393 a.u.
Potential Energy= -917.10478081 a.u.
Virial Ratio = -1.99986439