(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 3 F Cl 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3352.
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 | 5d- electron | |
| 1 | 3d | 1.605612 | .43789664 |
| 2 | 4d | .902372 | -2.85841110 |
| 3 | 5d | .867414 | 3.06221621 |
| 4 | 3d | 3.571123 | .13637764 |
| 5 | 4d | 4.964627 | -.04320183 |
| 6 | 5d | 16.171611 | .00047601 |
| 7 | 3d | 14.530386 | .00030267 |
| ORB.ENERGY,a.u. | -.364530 | ||
| NORM | 1.000000 | < R > | 7.514077 | < R2 > | 63.926745 | < 1/R > | .186598 | < 1/R**2 > | .081653 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 9.418201 | .10571759 |
| 2 | 3p | 12.450370 | -.00619826 |
| 3 | 4p | 27.487171 | -.00053212 |
| 4 | 5p | 1.318388 | .00068720 |
| 5 | 3p | 32.856077 | -.00011808 |
| 6 | 2p | 4.974003 | .36260463 |
| 7 | 2p | 1.913161 | -.41633538 |
| 8 | 3p | 2.520492 | -.70579687 |
| ORB.ENERGY,a.u. | -1.927300 | ||
| NORM | 1.000000 | < R > | 1.458184 | < R2 > | 2.444592 | < 1/R > | .918129 | < 1/R**2 > | 1.852509 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.927892 | -.40602220 |
| 2 | 1s | 12.272699 | .20154384 |
| 3 | 1s | 62.579061 | .00008871 |
| 4 | 2s | 5.943060 | -.20853768 |
| 5 | 3s | 2.734140 | 1.06865525 |
| 6 | 4s | 4.641125 | .14487038 |
| 7 | 3s | 36.581747 | -.00058342 |
| 8 | 5s | 2.545882 | .02905429 |
| ORB.ENERGY,a.u. | -2.468800 | ||
| NORM | 1.000000 | < R > | 1.370881 | < R2 > | 2.138190 | < 1/R > | .994726 | < 1/R**2 > | 5.801809 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.785502 | .43135152 |
| 2 | 3p | 7.644078 | .51115403 |
| 3 | 5p | 4.461407 | .00556662 |
| 4 | 4p | 6.168843 | .15881808 |
| 5 | 2p | 24.266649 | .00158782 |
| 6 | 5p | 32.432204 | -.00015854 |
| 7 | 3p | 49.029899 | .00002993 |
| 8 | 3p | 1.479835 | .00005646 |
| ORB.ENERGY,a.u. | -9.665100 | ||
| NORM | 1.000000 | < R > | .404154 | < R2 > | .202454 | < 1/R > | 3.210511 | < 1/R**2 > | 14.346300 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.736077 | .37723293 |
| 2 | 2s | 6.941428 | -.76947251 |
| 3 | 3s | 6.360783 | -.16290284 |
| 4 | 4s | 27.655561 | .00177538 |
| 5 | 2s | 4.984187 | -.19719482 |
| 6 | 3s | 17.495923 | .00694445 |
| 7 | 4s | 2.777993 | -.00017199 |
| 8 | 5s | 48.724267 | .00003872 |
| ORB.ENERGY,a.u. | -12.188000 | ||
| NORM | 1.000000 | < R > | .439831 | < R2 > | .228950 | < 1/R > | 3.327649 | < 1/R**2 > | 45.536785 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.579314 | 1.01105942 |
| 2 | 2s | 20.625061 | -.01841857 |
| 3 | 3s | 15.111014 | .01701053 |
| 4 | 4s | 61.824444 | -.00038848 |
| 5 | 4s | 8.419958 | .00132119 |
| 6 | 5s | 79.821500 | .00010956 |
| 7 | 5s | 8.661933 | -.00052841 |
| 8 | 2s | 28.527264 | -.00343294 |
| 9 | 2s | 159.716210 | .00000246 |
| ORB.ENERGY,a.u. | -106.050000 |
| NORM | 1.000000 | < R > | .091273 | < R2 > | .011193 | < 1/R > | 16.562364 | < 1/R**2 > | 553.117265 |
Total Energy= -455.22526016 a.u.
Kinetic Energy= 455.22631119 a.u.
Potential Energy= -910.45157135 a.u.
Virial Ratio = -1.99999769