(1s 2 2s 2 2p 6 3s 2 3p 3 3d 1 ) 3 D Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | .713482 | .84852847 |
| 2 | 3d | 1.727081 | .71312352 |
| 3 | 4d | 2.643612 | -.18616179 |
| 4 | 5d | 1.635513 | .13034108 |
| 5 | 3d | 7.140712 | .00601932 |
| 6 | 4d | 1.797516 | -.42654594 |
| 7 | 5d | 35.462831 | .00001287 |
| ORB.ENERGY,a.u. | -.241930 | ||
| NORM | 1.000000 | < R > | 4.377231 | < R2 > | 22.902758 | < 1/R > | .291015 | < 1/R**2 > | .120614 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.141569 | .49268776 |
| 2 | 2p | 1.713165 | -1.27740067 |
| 3 | 3p | 10.107056 | -.06191998 |
| 4 | 4p | 5.335966 | .13330759 |
| 5 | 5p | 11.183286 | -.01994033 |
| 6 | 3p | 1.807035 | .10818767 |
| 7 | 4p | 35.365037 | -.00009484 |
| 8 | 5p | 1.930157 | -.00695043 |
| 9 | 4p | .674801 | .00033861 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.606412 | < R2 > | 2.996103 | < 1/R > | .829274 | < 1/R**2 > | 1.512122 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.252911 | .52809171 |
| 2 | 1s | 13.484739 | .10954729 |
| 3 | 2s | 5.038688 | -.54512513 |
| 4 | 3s | 2.525310 | .63277242 |
| 5 | 4s | 4.567102 | .08491557 |
| 6 | 2s | 8.068307 | -.11528333 |
| 7 | 4s | 26.176574 | .00112789 |
| 8 | 2s | 33.092234 | -.00013827 |
| 9 | 5s | 1.678452 | -.02129355 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.466725 | < R2 > | 2.470638 | < 1/R > | .926569 | < 1/R**2 > | 4.995852 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.343657 | .46884527 |
| 2 | 3p | 7.253915 | .50889038 |
| 3 | 4p | 5.785163 | .11608312 |
| 4 | 5p | 3.706566 | .00278704 |
| 5 | 2p | 17.204847 | .00683570 |
| 6 | 5p | 37.172455 | -.00018016 |
| 7 | 3p | 22.290668 | -.00092758 |
| 8 | 4p | 100.588991 | .00000342 |
| 9 | 3p | 1.021775 | .00009208 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405180 | < R2 > | .203654 | < 1/R > | 3.204441 | < 1/R**2 > | 14.299640 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.757059 | .37535341 |
| 2 | 2s | 6.935232 | -.76909699 |
| 3 | 3s | 6.432440 | -.16168969 |
| 4 | 4s | 28.158322 | .00174863 |
| 5 | 2s | 4.846398 | -.19778181 |
| 6 | 3s | 17.531118 | .00672337 |
| 7 | 5s | 3.358899 | -.00087525 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441137 | < R2 > | .230501 | < 1/R > | 3.318455 | < 1/R**2 > | 45.308607 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577860 | 1.01109352 |
| 2 | 2s | 20.711088 | -.01846230 |
| 3 | 3s | 15.047765 | .01708643 |
| 4 | 4s | 61.952890 | -.00038683 |
| 5 | 4s | 8.069412 | .00129152 |
| 6 | 5s | 79.726749 | .00011140 |
| 7 | 5s | 8.173504 | -.00058231 |
| 8 | 2s | 28.416989 | -.00339159 |
| 9 | 2s | 166.008445 | .00000219 |
| 10 | 3s | 2.034964 | -.00001368 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091288 | < R2 > | .011198 | < 1/R > | 16.560522 | < 1/R**2 > | 553.022074 |
Total Energy= -458.50535341 a.u.
Kinetic Energy= 458.46865017 a.u.
Potential Energy= -916.97400358 a.u.
Virial Ratio = -2.00008006