(1s 2 2s 2 2p 6 3s 2 3p 4 4d 1 ) 4 P Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4142.
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 | .391558 | .61326053 |
| 2 | 4d | .166040 | -.01135401 |
| 3 | 3d | 1.342832 | .38780371 |
| 4 | 4d | 2.246775 | -.12528587 |
| 5 | 5d | 1.771499 | -.18433449 |
| 6 | 5d | .278217 | -1.11057555 |
| 7 | 3d | 6.904085 | .00184265 |
| ORB.ENERGY,a.u. | -.192140 | ||
| NORM | .999998 | < R > | 19.347657 | < R2 > | 438.056988 | < 1/R > | .076706 | < 1/R**2 > | .013471 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.580690 | .83159503 |
| 2 | 2p | 1.876463 | -1.07331692 |
| 3 | 3p | 4.237460 | -.38081412 |
| 4 | 2p | 9.695226 | .08042485 |
| 5 | 3p | 16.169895 | -.00241155 |
| 6 | 4p | 1.761346 | -.14114012 |
| 7 | 5p | 2.081152 | -.03706200 |
| 8 | 5p | 46.853139 | -.00004252 |
| 9 | 3p | 1.195538 | -.02504225 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.710099 | < R2 > | 3.435011 | < 1/R > | .782354 | < 1/R**2 > | 1.354567 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185786 | .79293602 |
| 2 | 1s | 9.575686 | .16722528 |
| 3 | 2s | 5.069488 | -.64391857 |
| 4 | 3s | 2.567696 | .46033997 |
| 5 | 4s | 4.998168 | .04060483 |
| 6 | 2s | 9.828844 | -.15334144 |
| 7 | 2s | 16.830536 | -.00694550 |
| 8 | 5s | 1.660785 | -.04624803 |
| 9 | 4s | 29.033963 | .00053748 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.507076 | < R2 > | 2.620265 | < 1/R > | .901466 | < 1/R**2 > | 4.715684 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.397972 | .46610171 |
| 2 | 3p | 7.267657 | .51304169 |
| 3 | 4p | 5.781576 | .11689038 |
| 4 | 5p | 3.740222 | .00318718 |
| 5 | 2p | 19.419574 | .00433969 |
| 6 | 5p | 37.749068 | -.00021213 |
| 7 | 3p | 1.473216 | .00044805 |
| 8 | 4p | 103.654215 | .00000331 |
| 9 | 3p | 29.384704 | -.00015098 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405523 | < R2 > | .204074 | < 1/R > | 3.202529 | < 1/R**2 > | 14.285172 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.762019 | .37486923 |
| 2 | 2s | 6.932959 | -.76838937 |
| 3 | 3s | 6.440232 | -.16179980 |
| 4 | 4s | 28.143264 | .00174967 |
| 5 | 2s | 4.830118 | -.19791606 |
| 6 | 3s | 17.546063 | .00664546 |
| 7 | 4s | 2.919022 | -.00136123 |
| 8 | 5s | 1.285060 | -.00001895 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441496 | < R2 > | .230930 | < 1/R > | 3.315924 | < 1/R**2 > | 45.245716 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577195 | 1.01112584 |
| 2 | 2s | 20.730551 | -.01850423 |
| 3 | 3s | 15.044208 | .01709800 |
| 4 | 4s | 62.503337 | -.00037543 |
| 5 | 4s | 8.163989 | .00126651 |
| 6 | 5s | 80.841052 | .00010690 |
| 7 | 5s | 8.243335 | -.00055033 |
| 8 | 2s | 28.331474 | -.00339263 |
| 9 | 2s | 166.083444 | .00000211 |
| 10 | 3s | 2.249728 | -.00002170 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559985 | < 1/R**2 > | 552.994410 |
Total Energy= -459.08227013 a.u.
Kinetic Energy= 459.08135391 a.u.
Potential Energy= -918.16362403 a.u.
Virial Ratio = -2.00000200