(1s 2 2s 2 2p 6 3s 2 3p 1 4s 1 ) 3 P S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3140.
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 | 3s | 19.882483 | .00126324 |
| 2 | 2s | .658657 | .20285329 |
| 3 | 4s | 51.854366 | -.00003550 |
| 4 | 1s | 8.693320 | .09369386 |
| 5 | 2s | 8.195101 | -.15880785 |
| 6 | 3s | 2.406318 | .53918964 |
| 7 | 4s | 1.026909 | -2.84786888 |
| 8 | 5s | 1.119170 | 1.61095149 |
| 9 | 5s | 12.659968 | -.00776691 |
| 10 | 4s | 7.088964 | -.09995366 |
| ORB.ENERGY,a.u. | -.600030 | ||
| NORM | 1.000000 | < R > | 3.855000 | < R2 > | 16.628353 | < 1/R > | .341579 | < 1/R**2 > | .837722 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.547151 | .30985493 |
| 2 | 2p | 1.381342 | -.52402493 |
| 3 | 3p | 2.311238 | -.59602886 |
| 4 | 2p | 8.720542 | .10204249 |
| 5 | 3p | 12.623234 | -.00775857 |
| 6 | 4p | 16.603303 | .00148682 |
| 7 | 5p | 1.680746 | .03418158 |
| 8 | 5p | 35.400396 | -.00007051 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.700360 | < R2 > | 3.343334 | < 1/R > | .784060 | < 1/R**2 > | 1.358920 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.392286 | 2.11454939 |
| 2 | 1s | 15.989880 | .03373727 |
| 3 | 2s | 5.693669 | -1.12863036 |
| 4 | 3s | 1.795376 | -.47259814 |
| 5 | 4s | 4.835282 | -.40310733 |
| 6 | 5s | 7.553658 | -.10669824 |
| 7 | 4s | 2.398804 | .24313447 |
| 8 | 3s | 54.811616 | -.00022465 |
| 9 | 4s | 84.592111 | .00007985 |
| 10 | 4s | .767630 | .00074601 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000001 | < R > | 1.548299 | < R2 > | 2.739456 | < 1/R > | .874829 | < 1/R**2 > | 4.437345 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.624784 | .00319593 |
| 2 | 2p | 8.918531 | .44600582 |
| 3 | 3p | 6.902176 | .50738528 |
| 4 | 5p | 3.909995 | .00501767 |
| 5 | 4p | 5.526683 | .14872687 |
| 6 | 5p | 29.667680 | -.00020633 |
| 7 | 4p | 33.865782 | -.00017407 |
| 8 | 3p | 8.708345 | .00022896 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440182 | < R2 > | .240962 | < 1/R > | 2.958655 | < 1/R**2 > | 12.232437 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.009744 | .36732647 |
| 2 | 2s | 6.306185 | -.76622705 |
| 3 | 3s | 5.328734 | -.16175921 |
| 4 | 4s | 23.589861 | .00247344 |
| 5 | 2s | 5.336619 | -.19452230 |
| 6 | 3s | 17.800895 | .00548256 |
| 7 | 4s | 3.726839 | -.00186482 |
| 8 | 5s | 45.092586 | .00013185 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474351 | < R2 > | .266706 | < 1/R > | 3.081847 | < 1/R**2 > | 39.099969 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554914 | 1.01449949 |
| 2 | 2s | 20.545238 | -.02542334 |
| 3 | 3s | 12.091332 | .02045272 |
| 4 | 4s | 16.266127 | -.00018764 |
| 5 | 4s | 31.400084 | .00163462 |
| 6 | 2s | 66.791624 | .00001855 |
| 7 | 5s | 14.510658 | -.00547171 |
| 8 | 3s | 6.620523 | .00044902 |
| 9 | 4s | 2.385866 | -.00001009 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097135 | < R2 > | .012681 | < 1/R > | 15.568074 | < 1/R**2 > | 488.884496 |
Total Energy= -395.67177584 a.u.
Kinetic Energy= 395.67610626 a.u.
Potential Energy= -791.34788210 a.u.
Virial Ratio = -1.99998906