(1s 2 2s 2 2p 6 3s 2 3p 4 4p 1 ) 2 S Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2041.
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 | 4p- electron | |
| 1 | 2p | 6.658822 | .02974695 |
| 2 | 5p | .950072 | .17070661 |
| 3 | 4p | 3.648176 | -.07682574 |
| 4 | 2p | 11.863501 | .00339428 |
| 5 | 5p | 2.572740 | -.06521304 |
| 6 | 3p | 23.465588 | -.00006011 |
| 7 | 4p | .530316 | .61283853 |
| 8 | 3p | .376075 | .24888815 |
| ORB.ENERGY,a.u. | -.242960 | ||
| NORM | 1.000000 | < R > | 8.174392 | < R2 > | 75.625585 | < 1/R > | .145286 | < 1/R**2 > | .041959 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.565403 | .81021653 |
| 2 | 2p | 1.805137 | -1.08061849 |
| 3 | 3p | 4.178524 | -.39636858 |
| 4 | 2p | 9.632315 | .08289314 |
| 5 | 3p | 15.590242 | -.00264330 |
| 6 | 4p | 1.701362 | -.13416220 |
| 7 | 5p | 1.911067 | -.01958403 |
| 8 | 5p | .622575 | .00415831 |
| 9 | 4p | 34.458178 | -.00009698 |
| 10 | 3p | .499137 | -.00326928 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.707100 | < R2 > | 3.420069 | < 1/R > | .783379 | < 1/R**2 > | 1.357766 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185166 | .79335355 |
| 2 | 1s | 9.574415 | .16721480 |
| 3 | 2s | 5.068855 | -.64394604 |
| 4 | 3s | 2.566372 | .46038713 |
| 5 | 4s | 5.010339 | .04053185 |
| 6 | 2s | 9.829797 | -.15330899 |
| 7 | 2s | 16.831061 | -.00694235 |
| 8 | 5s | 1.663068 | -.04687850 |
| 9 | 4s | 29.047035 | .00053613 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.507244 | < R2 > | 2.620662 | < 1/R > | .901288 | < 1/R**2 > | 4.713407 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.398410 | .46602754 |
| 2 | 3p | 7.267993 | .51304694 |
| 3 | 4p | 5.782301 | .11692799 |
| 4 | 5p | 3.767517 | .00318751 |
| 5 | 2p | 19.415516 | .00434103 |
| 6 | 5p | 37.738180 | -.00021390 |
| 7 | 3p | 1.550108 | .00052029 |
| 8 | 4p | 104.351994 | .00000326 |
| 9 | 3p | 29.433224 | -.00015041 |
| 10 | 4p | .563766 | -.00004726 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405546 | < R2 > | .204102 | < 1/R > | 3.202401 | < 1/R**2 > | 14.284208 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.761942 | .37485923 |
| 2 | 2s | 6.932891 | -.76838037 |
| 3 | 3s | 6.439600 | -.16180314 |
| 4 | 4s | 28.146168 | .00175187 |
| 5 | 2s | 4.830200 | -.19791487 |
| 6 | 3s | 17.538144 | .00664727 |
| 7 | 4s | 2.941713 | -.00138366 |
| 8 | 5s | 1.424061 | -.00001653 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441513 | < R2 > | .230950 | < 1/R > | 3.315806 | < 1/R**2 > | 45.242805 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577176 | 1.01112616 |
| 2 | 2s | 20.731417 | -.01850450 |
| 3 | 3s | 15.043622 | .01709866 |
| 4 | 4s | 62.495487 | -.00037531 |
| 5 | 4s | 8.165471 | .00126601 |
| 6 | 5s | 80.836626 | .00010689 |
| 7 | 5s | 8.244404 | -.00055024 |
| 8 | 2s | 28.331118 | -.00339257 |
| 9 | 2s | 165.497867 | .00000213 |
| 10 | 3s | 2.242678 | -.00002182 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559959 | < 1/R**2 > | 552.993044 |
Total Energy= -459.13706785 a.u.
Kinetic Energy= 459.13215895 a.u.
Potential Energy= -918.26922679 a.u.
Virial Ratio = -2.00001069