(1s 2 2s 2 2p 6 3s 2 3p 3 4s 1 ) 3 S Cl +
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 | 14.946449 | .02925120 |
| 2 | 2s | 5.400422 | -.14914810 |
| 3 | 3s | 3.113406 | .15200909 |
| 4 | 4s | 1.006198 | -.82274079 |
| 5 | 5s | 1.678679 | -.20867553 |
| 6 | 2s | 1.319956 | .27881851 |
| 7 | 4s | 24.145617 | .00217356 |
| 8 | 3s | 28.592102 | .00119060 |
| 9 | 3s | .710975 | -.12049240 |
| 10 | 2s | 29.355025 | .00075135 |
| ORB.ENERGY,a.u. | -.344630 | ||
| NORM | 1.000000 | < R > | 4.519510 | < R2 > | 22.762569 | < 1/R > | .272161 | < 1/R**2 > | .417495 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 5.992955 | .52372347 |
| 2 | 2p | 1.765019 | -1.18426223 |
| 3 | 3p | 9.693389 | -.07716703 |
| 4 | 4p | 5.142612 | .12115040 |
| 5 | 5p | 10.707331 | -.02263078 |
| 6 | 4p | .846438 | .01151193 |
| 7 | 4p | 35.078116 | -.00012702 |
| 8 | 3p | .731536 | -.01325887 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.602367 | < R2 > | 2.977011 | < 1/R > | .830338 | < 1/R**2 > | 1.513896 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.573719 | 1.99068928 |
| 2 | 1s | 17.133438 | .03226540 |
| 3 | 2s | 6.059742 | -1.14944420 |
| 4 | 3s | .996491 | -.17199356 |
| 5 | 4s | 4.965846 | -.38472966 |
| 6 | 5s | 8.004558 | -.12727902 |
| 7 | 4s | 1.140206 | .11846214 |
| 8 | 3s | 55.578011 | -.00019050 |
| 9 | 4s | 83.611255 | .00005947 |
| 10 | 2s | 187.869159 | -.00000141 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | .999999 | < R > | 1.452941 | < R2 > | 2.416417 | < 1/R > | .934214 | < 1/R**2 > | 5.077716 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.344393 | .46863774 |
| 2 | 3p | 7.254026 | .50905860 |
| 3 | 4p | 5.784691 | .11612466 |
| 4 | 5p | 3.789999 | .00271704 |
| 5 | 2p | 17.199300 | .00684536 |
| 6 | 5p | 37.303820 | -.00017888 |
| 7 | 3p | 22.284007 | -.00092877 |
| 8 | 4p | 100.008248 | .00000336 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405222 | < R2 > | .203686 | < 1/R > | 3.204081 | < 1/R**2 > | 14.296543 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.751955 | .37555800 |
| 2 | 2s | 6.933338 | -.76902656 |
| 3 | 3s | 6.401510 | -.16178713 |
| 4 | 4s | 27.689719 | .00190366 |
| 5 | 2s | 4.884645 | -.19762039 |
| 6 | 3s | 17.428998 | .00657502 |
| 7 | 5s | 3.951950 | -.00133550 |
| 8 | 5s | 55.512721 | .00002873 |
| 9 | 4s | .783979 | .00018058 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441144 | < R2 > | .230512 | < 1/R > | 3.318424 | < 1/R**2 > | 45.308138 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577812 | 1.01109380 |
| 2 | 2s | 20.712194 | -.01846237 |
| 3 | 3s | 15.046172 | .01708824 |
| 4 | 4s | 61.965666 | -.00038662 |
| 5 | 4s | 8.059337 | .00129479 |
| 6 | 5s | 79.678677 | .00011144 |
| 7 | 5s | 8.150804 | -.00058525 |
| 8 | 2s | 28.414859 | -.00339158 |
| 9 | 2s | 167.237779 | .00000217 |
| 10 | 3s | 2.760090 | -.00001457 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091289 | < R2 > | .011198 | < 1/R > | 16.560459 | < 1/R**2 > | 553.018534 |
Total Energy= -458.58196249 a.u.
Kinetic Energy= 458.57036473 a.u.
Potential Energy= -917.15232722 a.u.
Virial Ratio = -2.00002529