(1s 2 2s 2 2p 6 3s 2 3p 2 4p 1 ) 2 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2241.
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 | .399663 | .70720395 |
| 2 | 5p | .994721 | .59202860 |
| 3 | 4p | 3.344892 | -.15097516 |
| 4 | 2p | 6.713574 | .05561990 |
| 5 | 5p | 2.326893 | -.19972480 |
| 6 | 3p | 9.310524 | -.00850469 |
| 7 | 3p | .285249 | -.67894642 |
| 8 | 4p | 30.146815 | -.00008291 |
| 9 | 4p | .316556 | .46374838 |
| 10 | 5p | 102.331878 | -.00000176 |
| ORB.ENERGY,a.u. | -.409190 | ||
| NORM | .999998 | < R > | 5.718721 | < R2 > | 36.038295 | < 1/R > | .203367 | < 1/R**2 > | .080046 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.509875 | .33503351 |
| 2 | 2p | 1.506483 | -.75588072 |
| 3 | 3p | 2.120191 | -.36450330 |
| 4 | 2p | 8.937870 | .08968943 |
| 5 | 4p | .915563 | .04945342 |
| 6 | 3p | 14.526905 | -.00336504 |
| 7 | 5p | .774073 | .01304902 |
| 8 | 5p | 44.556548 | -.00005444 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.743525 | < R2 > | 3.517904 | < 1/R > | .758824 | < 1/R**2 > | 1.265020 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.757776 | -.12423546 |
| 2 | 1s | 11.260396 | .21230056 |
| 3 | 1s | 47.365289 | .00018351 |
| 4 | 2s | 5.245110 | -.38564249 |
| 5 | 3s | 2.223815 | .89823577 |
| 6 | 4s | 3.864590 | .16947138 |
| 7 | 5s | 1.982599 | .03650132 |
| 8 | 3s | 32.122830 | -.00059623 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.600801 | < R2 > | 2.936326 | < 1/R > | .843395 | < 1/R**2 > | 4.097562 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.081418 | .42983887 |
| 2 | 3p | 7.049680 | .50748601 |
| 3 | 4p | 5.662387 | .16639007 |
| 4 | 5p | 4.158433 | .00820090 |
| 5 | 2p | 26.901702 | .00118878 |
| 6 | 3p | 27.536060 | .00066105 |
| 7 | 4p | 1.844214 | .00038241 |
| 8 | 5p | 46.928393 | -.00002765 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440646 | < R2 > | .241569 | < 1/R > | 2.956389 | < 1/R**2 > | 12.216490 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999406 | .36721406 |
| 2 | 2s | 6.340583 | -.76536751 |
| 3 | 3s | 5.382161 | -.16483410 |
| 4 | 4s | 25.498716 | .00217889 |
| 5 | 2s | 5.215896 | -.19276518 |
| 6 | 3s | 16.701531 | .00653406 |
| 7 | 4s | 3.704115 | -.00349107 |
| 8 | 5s | 53.398782 | .00003974 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475110 | < R2 > | .267673 | < 1/R > | 3.077184 | < 1/R**2 > | 38.991667 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554426 | 1.01449744 |
| 2 | 2s | 21.756526 | -.02193225 |
| 3 | 3s | 10.717085 | .02054226 |
| 4 | 4s | 64.084386 | -.00032671 |
| 5 | 4s | 11.384278 | .00171125 |
| 6 | 5s | 84.450572 | .00010247 |
| 7 | 5s | 13.171520 | -.00939124 |
| 8 | 2s | 187.895900 | .00000092 |
| 9 | 3s | 1.943045 | -.00011780 |
| 10 | 2s | 1.517884 | .00011979 |
| 11 | 3s | 171.954928 | -.00000058 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567187 | < 1/R**2 > | 488.841943 |
Total Energy= -396.58999124 a.u.
Kinetic Energy= 396.58708027 a.u.
Potential Energy= -793.17707151 a.u.
Virial Ratio = -2.00000734