(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 D Cl 3+
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 | 1.606212 | 1.16933874 |
| 2 | 4d | 1.840445 | -.32074111 |
| 3 | 3d | 3.285603 | .34212312 |
| 4 | 4d | 3.876826 | -.13241624 |
| 5 | 5d | 6.838294 | -.01724129 |
| 6 | 3d | 9.530126 | .00458082 |
| ORB.ENERGY,a.u. | -1.115100 | ||
| NORM | 1.000000 | < R > | 1.875948 | < R2 > | 4.190748 | < 1/R > | .657835 | < 1/R**2 > | .561198 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 5.139019 | .34545365 |
| 2 | 2p | 1.637183 | -.51871131 |
| 3 | 3p | 2.533649 | -.60718371 |
| 4 | 2p | 9.886487 | .08479199 |
| 5 | 3p | 17.750783 | -.00207139 |
| 6 | 4p | 1.480629 | .05028199 |
| 7 | 5p | 1.459960 | -.01549491 |
| 8 | 4p | 80.883160 | .00000440 |
| ORB.ENERGY,a.u. | -1.927300 | ||
| NORM | 1.000000 | < R > | 1.503574 | < R2 > | 2.606574 | < 1/R > | .889336 | < 1/R**2 > | 1.741620 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.257424 | -.35495467 |
| 2 | 1s | 12.248274 | .19935055 |
| 3 | 1s | 66.110397 | .00007441 |
| 4 | 2s | 5.795506 | -.21430340 |
| 5 | 3s | 2.690377 | 1.00317571 |
| 6 | 4s | 4.651360 | .13664761 |
| 7 | 3s | 36.884014 | -.00058776 |
| 8 | 5s | 2.499707 | .06538523 |
| 9 | 2s | 1.281525 | -.00213060 |
| ORB.ENERGY,a.u. | -2.468800 | ||
| NORM | 1.000000 | < R > | 1.402294 | < R2 > | 2.244205 | < 1/R > | .971142 | < 1/R**2 > | 5.515993 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.790138 | .43126667 |
| 2 | 3p | 7.644348 | .51108726 |
| 3 | 5p | 4.412291 | .00647823 |
| 4 | 4p | 6.163381 | .15903055 |
| 5 | 2p | 25.674149 | .00133130 |
| 6 | 5p | 28.090010 | -.00015430 |
| 7 | 3p | 40.569919 | .00008423 |
| 8 | 3p | .968168 | .00160337 |
| 9 | 4p | 1.120594 | -.00134299 |
| ORB.ENERGY,a.u. | -9.665100 | ||
| NORM | 1.000000 | < R > | .404498 | < R2 > | .202929 | < 1/R > | 3.209158 | < 1/R**2 > | 14.338043 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.734350 | .37717708 |
| 2 | 2s | 6.944919 | -.76938385 |
| 3 | 3s | 6.364238 | -.16280584 |
| 4 | 4s | 28.100968 | .00175680 |
| 5 | 2s | 4.968674 | -.19735133 |
| 6 | 3s | 17.468877 | .00705002 |
| 7 | 4s | 4.228981 | -.00055267 |
| 8 | 5s | 2.969859 | -.00020012 |
| ORB.ENERGY,a.u. | -12.188000 | ||
| NORM | 1.000000 | < R > | .440047 | < R2 > | .229230 | < 1/R > | 3.326404 | < 1/R**2 > | 45.507514 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.579478 | 1.01106131 |
| 2 | 2s | 20.615632 | -.01842165 |
| 3 | 3s | 15.117522 | .01700323 |
| 4 | 4s | 61.873305 | -.00038956 |
| 5 | 4s | 8.406775 | .00132561 |
| 6 | 5s | 79.903347 | .00010959 |
| 7 | 5s | 8.646215 | -.00052912 |
| 8 | 2s | 28.531791 | -.00343351 |
| 9 | 2s | 162.544531 | .00000237 |
| ORB.ENERGY,a.u. | -106.050000 |
| NORM | 1.000000 | < R > | .091270 | < R2 > | .011193 | < 1/R > | 16.562659 | < 1/R**2 > | 553.133142 |
Total Energy= -456.00870583 a.u.
Kinetic Energy= 455.97838194 a.u.
Potential Energy= -911.98708777 a.u.
Virial Ratio = -2.00006650