(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 1 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1241.
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 | .732678 | -.50106655 |
| 2 | 5p | 1.221218 | .18143182 |
| 3 | 4p | .801353 | .67937804 |
| 4 | 2p | 4.976385 | .06206574 |
| 5 | 5p | 9.370285 | -.00986051 |
| 6 | 4p | 11.943376 | -.00697422 |
| 7 | 3p | .670253 | .53567675 |
| 8 | 3p | 15.416940 | -.00142703 |
| ORB.ENERGY,a.u. | -.243540 | ||
| NORM | 1.000000 | < R > | 5.919585 | < R2 > | 38.366825 | < 1/R > | .188256 | < 1/R**2 > | .048722 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.773397 | .32636858 |
| 2 | 2p | 1.439716 | -.77490941 |
| 3 | 3p | 1.753350 | -.41083238 |
| 4 | 2p | 7.122061 | .15017901 |
| 5 | 3p | 8.790044 | -.02746033 |
| 6 | 4p | 1.038940 | .09803073 |
| 7 | 4p | 22.618472 | -.00075162 |
| 8 | 5p | .836275 | .10004049 |
| 9 | 5p | 49.830998 | -.00002876 |
| 10 | 2p | 53.915165 | .00000990 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.933370 | < R2 > | 4.576432 | < 1/R > | .693117 | < 1/R**2 > | 1.060348 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.420075 | -.14801641 |
| 2 | 1s | 10.612461 | .18590736 |
| 3 | 1s | 39.407580 | .00028928 |
| 4 | 2s | 4.645822 | -.31904773 |
| 5 | 3s | 2.011789 | .91581277 |
| 6 | 4s | 3.493926 | .14907708 |
| 7 | 3s | 28.920232 | -.00060710 |
| 8 | 5s | 1.764250 | .03312166 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.773981 | < R2 > | 3.602803 | < 1/R > | .755653 | < 1/R**2 > | 3.247582 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.925620 | .47460934 |
| 2 | 3p | 6.071018 | .49880205 |
| 3 | 4p | 4.806269 | .12615264 |
| 4 | 5p | 3.111708 | .00317626 |
| 5 | 2p | 15.361791 | .00812538 |
| 6 | 4p | 26.417526 | -.00068528 |
| 7 | 3p | 32.749099 | -.00008224 |
| 8 | 3p | .877108 | .00002779 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483041 | < R2 > | .291318 | < 1/R > | 2.707917 | < 1/R**2 > | 10.295029 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.194549 | .36019894 |
| 2 | 2s | 5.445513 | -.77641924 |
| 3 | 3s | 4.878212 | -.17110966 |
| 4 | 5s | 24.181959 | .00151405 |
| 5 | 2s | 6.754754 | -.17542475 |
| 6 | 3s | 15.530601 | .00747366 |
| 7 | 4s | 3.742410 | -.00396201 |
| 8 | 4s | 28.471489 | .00134311 |
| 9 | 5s | 16.581155 | .00004648 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514819 | < R2 > | .314744 | < 1/R > | 2.836019 | < 1/R**2 > | 33.149020 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560772 | 1.01529354 |
| 2 | 2s | 19.687263 | -.02550456 |
| 3 | 3s | 11.154739 | .01967286 |
| 4 | 4s | 50.497070 | -.00002039 |
| 5 | 4s | 29.796663 | .00126854 |
| 6 | 2s | 59.718518 | .00003429 |
| 7 | 5s | 13.210194 | -.00537505 |
| 8 | 3s | 6.725020 | .00075457 |
| 9 | 4s | 2.009746 | -.00000378 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103796 | < R2 > | .014485 | < 1/R > | 14.574323 | < 1/R**2 > | 428.640996 |
Total Energy= -339.89192754 a.u.
Kinetic Energy= 339.88853358 a.u.
Potential Energy= -679.78046111 a.u.
Virial Ratio = -2.00000999