(1s 2 2s 2 2p 6 3s 2 3p 3 5s 1 ) 3 S Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3050.
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 | 5s- electron | |
| 1 | 1s | 14.919869 | .01786481 |
| 2 | 2s | 5.394012 | -.08598430 |
| 3 | 3s | 3.477532 | .07884052 |
| 4 | 4s | 1.057298 | -.79828238 |
| 5 | 5s | .648788 | 1.20845838 |
| 6 | 3s | 2.157604 | .16202089 |
| 7 | 4s | 24.546301 | .00138996 |
| 8 | 3s | 31.272057 | .00085314 |
| 9 | 2s | .295203 | .01731340 |
| 10 | 2s | 39.889723 | .00020889 |
| ORB.ENERGY,a.u. | -.169980 | ||
| NORM | .999999 | < R > | 8.933789 | < R2 > | 89.261667 | < 1/R > | .145677 | < 1/R**2 > | .154950 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.099025 | .50248728 |
| 2 | 2p | 1.764769 | -1.18200338 |
| 3 | 3p | 9.985365 | -.06633166 |
| 4 | 4p | 5.282945 | .12909182 |
| 5 | 5p | 11.045048 | -.02091283 |
| 6 | 4p | 1.008418 | -.00127776 |
| 7 | 4p | 35.296394 | -.00010205 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.599370 | < R2 > | 2.966267 | < 1/R > | .832159 | < 1/R**2 > | 1.520721 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.566038 | 2.00086719 |
| 2 | 1s | 17.174048 | .03208076 |
| 3 | 2s | 6.050528 | -1.15066376 |
| 4 | 3s | 1.479394 | -.06637803 |
| 5 | 4s | 4.935995 | -.38269275 |
| 6 | 5s | 7.971936 | -.13066270 |
| 7 | 4s | .531103 | .00606304 |
| 8 | 3s | 56.722324 | -.00017215 |
| 9 | 4s | 86.024984 | .00005455 |
| 10 | 2s | 204.793666 | -.00000109 |
| 11 | 5s | .293115 | -.00016179 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.457396 | < R2 > | 2.436483 | < 1/R > | .932103 | < 1/R**2 > | 5.056244 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.343525 | .46880978 |
| 2 | 3p | 7.253834 | .50890650 |
| 3 | 4p | 5.786930 | .11606639 |
| 4 | 5p | 3.780711 | .00268233 |
| 5 | 2p | 17.203822 | .00684017 |
| 6 | 5p | 37.261768 | -.00017886 |
| 7 | 3p | 22.270230 | -.00092920 |
| 8 | 4p | 100.531160 | .00000338 |
| 9 | 3p | .830668 | .00002856 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405169 | < R2 > | .203624 | < 1/R > | 3.204382 | < 1/R**2 > | 14.298836 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.757024 | .37535216 |
| 2 | 2s | 6.934218 | -.76903309 |
| 3 | 3s | 6.425938 | -.16175055 |
| 4 | 4s | 27.504483 | .00174078 |
| 5 | 2s | 4.854567 | -.19764585 |
| 6 | 3s | 17.636889 | .00662174 |
| 7 | 5s | 3.564459 | -.00093466 |
| 8 | 4s | .368822 | -.00009914 |
| 9 | 5s | 46.851101 | .00005230 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441137 | < R2 > | .230502 | < 1/R > | 3.318439 | < 1/R**2 > | 45.308210 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577815 | 1.01109397 |
| 2 | 2s | 20.712581 | -.01846260 |
| 3 | 3s | 15.046281 | .01708815 |
| 4 | 4s | 61.949831 | -.00038661 |
| 5 | 4s | 8.066789 | .00129222 |
| 6 | 5s | 79.696478 | .00011141 |
| 7 | 5s | 8.168671 | -.00058309 |
| 8 | 2s | 28.415753 | -.00339150 |
| 9 | 2s | 165.988718 | .00000220 |
| 10 | 3s | 2.398196 | -.00001386 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091289 | < R2 > | .011198 | < 1/R > | 16.560461 | < 1/R**2 > | 553.018748 |
Total Energy= -458.39993881 a.u.
Kinetic Energy= 458.39618508 a.u.
Potential Energy= -916.79612389 a.u.
Virial Ratio = -2.00000819