(1s 2 2s 2 2p 6 3s 2 3p 4 5d 1 ) 4 D Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4252.
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 | .145644 | .47589357 |
| 2 | 4d | .196216 | -5.80788720 |
| 3 | 5d | .218394 | 5.80998267 |
| 4 | 4d | .614586 | .25775808 |
| 5 | 5d | 1.355757 | .17194325 |
| 6 | 3d | 1.675237 | .11819621 |
| 7 | 5d | 1.389346 | -.07957714 |
| 8 | 4d | 4.159907 | .01323078 |
| 9 | 3d | 6.374920 | .00500513 |
| 10 | 5d | 35.117152 | .00000717 |
| ORB.ENERGY,a.u. | -.183120 | ||
| NORM | .999990 | < R > | 28.005872 | < R2 > | 908.872433 | < 1/R > | .061721 | < 1/R**2 > | .015296 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.579662 | .83096449 |
| 2 | 2p | 1.875818 | -1.07278532 |
| 3 | 3p | 4.235523 | -.38077235 |
| 4 | 2p | 9.694935 | .08038971 |
| 5 | 3p | 16.191484 | -.00240275 |
| 6 | 4p | 1.723599 | -.14297139 |
| 7 | 5p | 2.157802 | -.03609975 |
| 8 | 5p | 46.837089 | -.00004173 |
| 9 | 3p | 1.277814 | -.02423509 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.711191 | < R2 > | 3.439358 | < 1/R > | .781801 | < 1/R**2 > | 1.352560 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185692 | .79262987 |
| 2 | 1s | 9.576507 | .16715899 |
| 3 | 2s | 5.069620 | -.64362244 |
| 4 | 3s | 2.567623 | .46013072 |
| 5 | 4s | 4.997123 | .04060541 |
| 6 | 2s | 9.828578 | -.15328986 |
| 7 | 2s | 16.839714 | -.00693300 |
| 8 | 5s | 1.655698 | -.04577015 |
| 9 | 4s | 29.046412 | .00053403 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.507518 | < R2 > | 2.621952 | < 1/R > | .901211 | < 1/R**2 > | 4.712932 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.397886 | .46611773 |
| 2 | 3p | 7.267684 | .51302401 |
| 3 | 4p | 5.781933 | .11688165 |
| 4 | 5p | 3.747555 | .00317423 |
| 5 | 2p | 19.420277 | .00433989 |
| 6 | 5p | 37.752494 | -.00021200 |
| 7 | 3p | 1.482846 | .00044827 |
| 8 | 4p | 103.316410 | .00000334 |
| 9 | 3p | 29.413215 | -.00015066 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405515 | < R2 > | .204064 | < 1/R > | 3.202572 | < 1/R**2 > | 14.285494 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.762034 | .37487037 |
| 2 | 2s | 6.932979 | -.76838924 |
| 3 | 3s | 6.440324 | -.16179935 |
| 4 | 4s | 28.140624 | .00174927 |
| 5 | 2s | 4.830071 | -.19791631 |
| 6 | 3s | 17.548804 | .00664430 |
| 7 | 4s | 2.916164 | -.00136084 |
| 8 | 5s | 1.279533 | -.00001858 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441494 | < R2 > | .230928 | < 1/R > | 3.315939 | < 1/R**2 > | 45.246098 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577201 | 1.01112563 |
| 2 | 2s | 20.730353 | -.01850402 |
| 3 | 3s | 15.044351 | .01709783 |
| 4 | 4s | 62.504505 | -.00037546 |
| 5 | 4s | 8.163537 | .00126664 |
| 6 | 5s | 80.841114 | .00010690 |
| 7 | 5s | 8.243112 | -.00055036 |
| 8 | 2s | 28.331577 | -.00339264 |
| 9 | 2s | 166.237442 | .00000211 |
| 10 | 3s | 2.252835 | -.00002168 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559992 | < 1/R**2 > | 552.994763 |
Total Energy= -459.06893507 a.u.
Kinetic Energy= 459.07233931 a.u.
Potential Energy= -918.14127438 a.u.
Virial Ratio = -1.99999258