(1s 2 2s 2 2p 6 3s 2 3p 2 4s 1 ) 4 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4140.
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 | 4s- electron | |
| 1 | 1s | 9.092959 | .07138540 |
| 2 | 2s | 7.873286 | -.13574012 |
| 3 | 3s | 2.468239 | .37139834 |
| 4 | 4s | .948208 | -2.37948098 |
| 5 | 5s | 1.053709 | 1.06684076 |
| 6 | 5s | 10.981503 | -.00346392 |
| 7 | 4s | 6.900532 | -.07578919 |
| 8 | 3s | 14.922574 | .00389356 |
| 9 | 2s | .672310 | .32233874 |
| ORB.ENERGY,a.u. | -.498010 | ||
| NORM | 1.000000 | < R > | 4.508708 | < R2 > | 22.855418 | < 1/R > | .287610 | < 1/R**2 > | .568939 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.529495 | .30322008 |
| 2 | 2p | 1.244039 | -.85716631 |
| 3 | 3p | 2.307862 | -.37678400 |
| 4 | 2p | 8.798110 | .09248701 |
| 5 | 4p | 1.492375 | .17187022 |
| 6 | 3p | 13.159366 | -.00449536 |
| 7 | 4p | 31.854596 | -.00017565 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.793393 | < R2 > | 3.742157 | < 1/R > | .741777 | < 1/R**2 > | 1.215429 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.331206 | 1.97631480 |
| 2 | 1s | 15.499780 | .03862039 |
| 3 | 2s | 5.607921 | -1.05260637 |
| 4 | 3s | 1.456410 | -.17613238 |
| 5 | 4s | 4.581061 | -.36734116 |
| 6 | 5s | 7.354365 | -.11953179 |
| 7 | 4s | 1.071074 | .01623184 |
| 8 | 3s | 49.350069 | -.00029403 |
| 9 | 4s | 72.102442 | .00009186 |
| 10 | 2s | 144.134352 | -.00000340 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | .999999 | < R > | 1.606276 | < R2 > | 2.965351 | < 1/R > | .842017 | < 1/R**2 > | 4.089419 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.081715 | .42977080 |
| 2 | 3p | 7.049698 | .50755309 |
| 3 | 4p | 5.660732 | .16643626 |
| 4 | 5p | 4.160034 | .00820192 |
| 5 | 2p | 26.918407 | .00118641 |
| 6 | 3p | 27.532798 | .00066124 |
| 7 | 4p | 1.962735 | .00031084 |
| 8 | 5p | 46.422643 | -.00002832 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440683 | < R2 > | .241613 | < 1/R > | 2.956203 | < 1/R**2 > | 12.215159 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998221 | .36733462 |
| 2 | 2s | 6.342557 | -.76553361 |
| 3 | 3s | 5.384314 | -.16481280 |
| 4 | 4s | 25.660154 | .00208395 |
| 5 | 2s | 5.214458 | -.19277916 |
| 6 | 3s | 16.687620 | .00672775 |
| 7 | 4s | 3.737233 | -.00342301 |
| 8 | 5s | 1.494930 | -.00011726 |
| 9 | 5s | 52.683002 | .00003089 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475023 | < R2 > | .267566 | < 1/R > | 3.077758 | < 1/R**2 > | 39.005328 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554503 | 1.01449573 |
| 2 | 2s | 21.753725 | -.02192947 |
| 3 | 3s | 10.720503 | .02053261 |
| 4 | 4s | 64.166461 | -.00032752 |
| 5 | 4s | 11.363492 | .00171534 |
| 6 | 5s | 84.388302 | .00010269 |
| 7 | 5s | 13.173505 | -.00938948 |
| 8 | 2s | 199.133988 | .00000078 |
| 9 | 3s | 1.809777 | -.00011918 |
| 10 | 2s | 1.470651 | .00012042 |
| 11 | 3s | 160.470008 | -.00000064 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567299 | < 1/R**2 > | 488.847129 |
Total Energy= -396.66851689 a.u.
Kinetic Energy= 396.67523121 a.u.
Potential Energy= -793.34374811 a.u.
Virial Ratio = -1.99998307