(1s 2 2s 2 2p 6 3s 1 4s 1 ) 3 S Cl 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3040.
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 | 14.006115 | .07270510 |
| 2 | 2s | 5.178466 | -.32381059 |
| 3 | 3s | 2.633263 | 1.12658461 |
| 4 | 4s | 1.894860 | -1.51073089 |
| 5 | 5s | 15.868505 | -.00810070 |
| 6 | 4s | 19.624605 | -.00421067 |
| 7 | 3s | 33.533977 | -.00020405 |
| ORB.ENERGY,a.u. | -1.688000 | ||
| NORM | 1.000000 | < R > | 2.722759 | < R2 > | 8.270366 | < 1/R > | .499365 | < 1/R**2 > | 1.905012 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.014649 | 3.68030218 |
| 2 | 1s | 16.888143 | .05174681 |
| 3 | 2s | 5.935957 | -1.26449066 |
| 4 | 3s | 1.419377 | -3.96998742 |
| 5 | 4s | 1.618763 | 1.91113428 |
| 6 | 5s | 20.546170 | -.00434622 |
| 7 | 4s | 5.761065 | -.46580350 |
| 8 | 5s | .984370 | -.00739074 |
| 9 | 2s | 21.319321 | .00173995 |
| ORB.ENERGY,a.u. | -3.489900 | ||
| NORM | 1.000001 | < R > | 1.281135 | < R2 > | 1.860018 | < 1/R > | 1.078629 | < 1/R**2 > | 6.952633 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.663509 | .44309903 |
| 2 | 3p | 7.653871 | .49015910 |
| 3 | 5p | 5.524564 | .01163707 |
| 4 | 4p | 6.389013 | .15808394 |
| 5 | 2p | 21.697830 | .00263649 |
| 6 | 5p | 39.098868 | -.00014110 |
| 7 | 3p | 72.345214 | .00000435 |
| 8 | 3p | 1.292357 | -.00005847 |
| ORB.ENERGY,a.u. | -10.990000 | ||
| NORM | 1.000000 | < R > | .402187 | < R2 > | .200123 | < 1/R > | 3.221759 | < 1/R**2 > | 14.431740 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.709303 | .37886253 |
| 2 | 2s | 7.086805 | -.80222554 |
| 3 | 3s | 6.349104 | -.27956354 |
| 4 | 4s | 26.103007 | .00189466 |
| 5 | 3s | 17.778003 | .00690199 |
| 6 | 2s | 4.398186 | -.05930132 |
| 7 | 4s | .980594 | .01793097 |
| 8 | 5s | 1.146100 | -.01019473 |
| 9 | 5s | 47.326296 | .00011831 |
| 10 | 3s | .802877 | -.00744285 |
| ORB.ENERGY,a.u. | -13.632000 | ||
| NORM | 1.000000 | < R > | .439207 | < R2 > | .228239 | < 1/R > | 3.332301 | < 1/R**2 > | 45.653252 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.580119 | 1.01106594 |
| 2 | 2s | 20.559017 | -.01842381 |
| 3 | 3s | 15.145336 | .01697140 |
| 4 | 4s | 60.344877 | -.00039610 |
| 5 | 4s | 8.451063 | .00135564 |
| 6 | 5s | 76.878090 | .00010907 |
| 7 | 5s | 8.680668 | -.00053211 |
| 8 | 2s | 28.678754 | -.00344867 |
| 9 | 2s | 150.104107 | .00000323 |
| 10 | 3s | 3.138005 | -.00001238 |
| ORB.ENERGY,a.u. | -107.620000 |
| NORM | 1.000000 | < R > | .091261 | < R2 > | .011190 | < 1/R > | 16.563771 | < 1/R**2 > | 553.192496 |
Total Energy= -450.60052406 a.u.
Kinetic Energy= 450.61462750 a.u.
Potential Energy= -901.21515156 a.u.
Virial Ratio = -1.99996870