(1s 2 2s 2 2p 6 3s 2 3p 4 3d 1 ) 2 P Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2132.
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 | .328236 | 1.01140719 |
| 2 | 4d | .329263 | -.01755078 |
| 3 | 3d | 1.431445 | .10856450 |
| 4 | 4d | 1.736684 | -.12015485 |
| 5 | 5d | 2.051404 | .03901116 |
| 6 | 3d | 5.290263 | .00150085 |
| 7 | 4d | 15.229914 | .00008751 |
| ORB.ENERGY,a.u. | -.214250 | ||
| NORM | 1.000000 | < R > | 10.547092 | < R2 > | 127.640358 | < 1/R > | .112032 | < 1/R**2 > | .015799 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.581230 | .83256053 |
| 2 | 2p | 1.877853 | -1.07369113 |
| 3 | 3p | 4.237520 | -.38096715 |
| 4 | 2p | 9.697718 | .08043753 |
| 5 | 3p | 16.198318 | -.00240177 |
| 6 | 4p | 1.733655 | -.14214856 |
| 7 | 5p | 2.163927 | -.03564227 |
| 8 | 5p | 47.004707 | -.00004152 |
| 9 | 3p | 1.287245 | -.02479959 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.708120 | < R2 > | 3.425449 | < 1/R > | .783070 | < 1/R**2 > | 1.356822 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185755 | .79326516 |
| 2 | 1s | 9.575312 | .16725863 |
| 3 | 2s | 5.069310 | -.64411263 |
| 4 | 3s | 2.567640 | .46051771 |
| 5 | 4s | 5.001369 | .04051712 |
| 6 | 2s | 9.828667 | -.15339097 |
| 7 | 2s | 16.835432 | -.00694290 |
| 8 | 5s | 1.663141 | -.04676914 |
| 9 | 4s | 29.042973 | .00053554 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.506743 | < R2 > | 2.618881 | < 1/R > | .901628 | < 1/R**2 > | 4.717307 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.398087 | .46608224 |
| 2 | 3p | 7.267663 | .51306136 |
| 3 | 4p | 5.781301 | .11689814 |
| 4 | 5p | 3.736530 | .00319395 |
| 5 | 2p | 19.418829 | .00433967 |
| 6 | 5p | 37.748822 | -.00021224 |
| 7 | 3p | 1.472292 | .00044530 |
| 8 | 4p | 103.869302 | .00000330 |
| 9 | 3p | 29.369460 | -.00015114 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405529 | < R2 > | .204082 | < 1/R > | 3.202493 | < 1/R**2 > | 14.284895 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.761999 | .37486716 |
| 2 | 2s | 6.932929 | -.76838690 |
| 3 | 3s | 6.440348 | -.16179847 |
| 4 | 4s | 28.156868 | .00175031 |
| 5 | 2s | 4.830145 | -.19791513 |
| 6 | 3s | 17.537157 | .00664858 |
| 7 | 4s | 2.939257 | -.00136548 |
| 8 | 5s | 1.501687 | -.00002506 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441500 | < R2 > | .230934 | < 1/R > | 3.315898 | < 1/R**2 > | 45.245081 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577192 | 1.01112565 |
| 2 | 2s | 20.730867 | -.01850398 |
| 3 | 3s | 15.043998 | .01709823 |
| 4 | 4s | 62.500845 | -.00037539 |
| 5 | 4s | 8.164420 | .00126636 |
| 6 | 5s | 80.838816 | .00010689 |
| 7 | 5s | 8.244461 | -.00055022 |
| 8 | 2s | 28.331371 | -.00339260 |
| 9 | 2s | 165.943801 | .00000212 |
| 10 | 3s | 2.257008 | -.00002182 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559977 | < 1/R**2 > | 552.993996 |
Total Energy= -459.10686780 a.u.
Kinetic Energy= 459.10345513 a.u.
Potential Energy= -918.21032293 a.u.
Virial Ratio = -2.00000743