(1s 2 2s 2 2p 6 3s 2 3p 4 5d 1 ) 2 F Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2352.
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 | .341949 | .54294179 |
| 2 | 4d | .205281 | -4.32744208 |
| 3 | 5d | .203233 | 4.12995059 |
| 4 | 4d | .337134 | .40358527 |
| 5 | 5d | .944118 | .04166222 |
| 6 | 3d | 1.388278 | .07701367 |
| 7 | 5d | 2.109043 | -.02136182 |
| 8 | 4d | 4.331671 | .00592193 |
| 9 | 3d | 6.541792 | .00202390 |
| ORB.ENERGY,a.u. | -.180240 | ||
| NORM | .999987 | < R > | 32.637401 | < R2 > | 1220.672591 | < 1/R > | .046325 | < 1/R**2 > | .006142 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.580276 | .83265137 |
| 2 | 2p | 1.877620 | -1.07388589 |
| 3 | 3p | 4.237213 | -.38105120 |
| 4 | 2p | 9.695260 | .08046884 |
| 5 | 3p | 16.164029 | -.00241925 |
| 6 | 4p | 1.732604 | -.14216259 |
| 7 | 5p | 2.162357 | -.03568606 |
| 8 | 5p | 47.214419 | -.00004172 |
| 9 | 3p | 1.275138 | -.02491266 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.708843 | < R2 > | 3.428844 | < 1/R > | .782786 | < 1/R**2 > | 1.355880 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185849 | .79316004 |
| 2 | 1s | 9.575564 | .16725592 |
| 3 | 2s | 5.069421 | -.64408481 |
| 4 | 3s | 2.567829 | .46049404 |
| 5 | 4s | 4.998990 | .04053280 |
| 6 | 2s | 9.828636 | -.15338747 |
| 7 | 2s | 16.834082 | -.00694366 |
| 8 | 5s | 1.660792 | -.04669532 |
| 9 | 4s | 29.037535 | .00053623 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.506712 | < R2 > | 2.618738 | < 1/R > | .901643 | < 1/R**2 > | 4.717460 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.398011 | .46609338 |
| 2 | 3p | 7.267655 | .51304955 |
| 3 | 4p | 5.781500 | .11689304 |
| 4 | 5p | 3.739801 | .00318816 |
| 5 | 2p | 19.419352 | .00433973 |
| 6 | 5p | 37.749002 | -.00021216 |
| 7 | 3p | 1.476269 | .00044585 |
| 8 | 4p | 103.685561 | .00000331 |
| 9 | 3p | 29.383729 | -.00015098 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405525 | < R2 > | .204077 | < 1/R > | 3.202512 | < 1/R**2 > | 14.285037 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.761998 | .37486847 |
| 2 | 2s | 6.932950 | -.76838881 |
| 3 | 3s | 6.440144 | -.16180075 |
| 4 | 4s | 28.144413 | .00175019 |
| 5 | 2s | 4.830150 | -.19791592 |
| 6 | 3s | 17.543993 | .00664602 |
| 7 | 4s | 2.921659 | -.00136299 |
| 8 | 5s | 1.290621 | -.00001867 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441498 | < R2 > | .230932 | < 1/R > | 3.315910 | < 1/R**2 > | 45.245363 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577192 | 1.01112585 |
| 2 | 2s | 20.730725 | -.01850423 |
| 3 | 3s | 15.044096 | .01709813 |
| 4 | 4s | 62.501786 | -.00037540 |
| 5 | 4s | 8.164143 | .00126643 |
| 6 | 5s | 80.838616 | .00010690 |
| 7 | 5s | 8.243395 | -.00055035 |
| 8 | 2s | 28.331372 | -.00339261 |
| 9 | 2s | 165.994662 | .00000212 |
| 10 | 3s | 2.247916 | -.00002172 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559981 | < 1/R**2 > | 552.994187 |
Total Energy= -459.07000924 a.u.
Kinetic Energy= 459.06946328 a.u.
Potential Energy= -918.13947252 a.u.
Virial Ratio = -2.00000119