(1s 2 2s 2 2p 6 3s 2 3p 3 4d 1 ) 3 D Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | .777861 | .63195563 |
| 2 | 4d | .506257 | -.62920748 |
| 3 | 3d | 1.914235 | .43764453 |
| 4 | 4d | 2.932169 | -.14793125 |
| 5 | 5d | 2.446669 | -.16514427 |
| 6 | 5d | .582493 | -.55496153 |
| 7 | 3d | 7.567555 | .00374347 |
| ORB.ENERGY,a.u. | -.136840 | ||
| NORM | 1.000001 | < R > | 9.150880 | < R2 > | 98.517766 | < 1/R > | .164059 | < 1/R**2 > | .058422 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.145679 | .49211606 |
| 2 | 2p | 1.704947 | -1.28157659 |
| 3 | 3p | 10.087245 | -.06232248 |
| 4 | 4p | 5.354551 | .13120082 |
| 5 | 5p | 11.151608 | -.01990078 |
| 6 | 3p | 1.778524 | .11145827 |
| 7 | 4p | 35.185777 | -.00009915 |
| 8 | 5p | 1.047205 | -.00070802 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.602995 | < R2 > | 2.981843 | < 1/R > | .830737 | < 1/R**2 > | 1.516631 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.255398 | .52951209 |
| 2 | 1s | 13.479528 | .10986595 |
| 3 | 2s | 5.040434 | -.54671597 |
| 4 | 3s | 2.526939 | .63482370 |
| 5 | 4s | 4.556367 | .08454664 |
| 6 | 2s | 8.066027 | -.11574077 |
| 7 | 4s | 26.193357 | .00109962 |
| 8 | 2s | 32.110968 | -.00015765 |
| 9 | 5s | 1.695826 | -.02586778 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.462398 | < R2 > | 2.453704 | < 1/R > | .928992 | < 1/R**2 > | 5.021753 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.343443 | .46886115 |
| 2 | 3p | 7.253856 | .50886811 |
| 3 | 4p | 5.786361 | .11606409 |
| 4 | 5p | 3.737431 | .00273979 |
| 5 | 2p | 17.205046 | .00683728 |
| 6 | 5p | 37.238969 | -.00017916 |
| 7 | 3p | 22.274850 | -.00092876 |
| 8 | 4p | 100.488996 | .00000339 |
| 9 | 3p | 1.052563 | .00005971 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405166 | < R2 > | .203630 | < 1/R > | 3.204473 | < 1/R**2 > | 14.299737 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.756971 | .37535554 |
| 2 | 2s | 6.935197 | -.76910184 |
| 3 | 3s | 6.432459 | -.16168952 |
| 4 | 4s | 28.151342 | .00174956 |
| 5 | 2s | 4.846463 | -.19778186 |
| 6 | 3s | 17.525938 | .00672541 |
| 7 | 5s | 3.370928 | -.00086067 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441136 | < R2 > | .230500 | < 1/R > | 3.318448 | < 1/R**2 > | 45.308372 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577844 | 1.01109369 |
| 2 | 2s | 20.711732 | -.01846243 |
| 3 | 3s | 15.047194 | .01708709 |
| 4 | 4s | 61.948354 | -.00038675 |
| 5 | 4s | 8.069836 | .00129125 |
| 6 | 5s | 79.716075 | .00011140 |
| 7 | 5s | 8.175905 | -.00058212 |
| 8 | 2s | 28.416680 | -.00339151 |
| 9 | 2s | 165.849780 | .00000220 |
| 10 | 3s | 2.073249 | -.00001396 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091289 | < R2 > | .011198 | < 1/R > | 16.560499 | < 1/R**2 > | 553.020878 |
Total Energy= -458.38088351 a.u.
Kinetic Energy= 458.36346751 a.u.
Potential Energy= -916.74435102 a.u.
Virial Ratio = -2.00003800