(1s 2 2s 2 2p 6 3s 2 3p 2 ) 3 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3131.
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 | 3p- electron | |
| 1 | 2p | 4.485381 | .34759965 |
| 2 | 2p | 1.190908 | -.53850569 |
| 3 | 3p | 1.910089 | -.46129757 |
| 4 | 2p | 11.245865 | .02372664 |
| 5 | 4p | 7.137738 | -.05165685 |
| 6 | 5p | 1.731376 | -.07829001 |
| 7 | 5p | 18.779121 | .00109484 |
| 8 | 3p | 37.286438 | -.00000615 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 2.131036 | < R2 > | 5.293446 | < 1/R > | .618776 | < 1/R**2 > | .843961 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.510364 | -.28187047 |
| 2 | 1s | 11.279224 | .14618135 |
| 3 | 2s | 5.456616 | -.16551101 |
| 4 | 3s | 1.987343 | .88275993 |
| 5 | 4s | 3.653488 | .19854147 |
| 6 | 3s | 15.479758 | .00450975 |
| 7 | 5s | 1.788959 | .09391194 |
| 8 | 4s | 52.677023 | -.00004008 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.847486 | < R2 > | 3.933099 | < 1/R > | .725173 | < 1/R**2 > | 2.971079 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.928839 | .47382282 |
| 2 | 3p | 6.071234 | .49949773 |
| 3 | 4p | 4.800624 | .12641553 |
| 4 | 5p | 3.053327 | .00341883 |
| 5 | 2p | 15.348658 | .00814303 |
| 6 | 4p | 26.431451 | -.00068509 |
| 7 | 3p | 32.823907 | -.00008240 |
| 8 | 3p | .789750 | .00009511 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483353 | < R2 > | .291761 | < 1/R > | 2.706620 | < 1/R**2 > | 10.286566 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.196971 | .35977602 |
| 2 | 2s | 5.443085 | -.77583426 |
| 3 | 3s | 4.879848 | -.17164422 |
| 4 | 4s | 23.488819 | .00175567 |
| 5 | 2s | 6.758731 | -.17482646 |
| 6 | 3s | 15.780144 | .00842223 |
| 7 | 4s | 3.677428 | -.00481781 |
| 8 | 5s | 67.806376 | -.00001564 |
| 9 | 5s | 1.993494 | -.00016938 |
| 10 | 3s | 57.478734 | -.00002022 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .515313 | < R2 > | .315435 | < 1/R > | 2.833494 | < 1/R**2 > | 33.095118 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560447 | 1.01530063 |
| 2 | 2s | 19.692850 | -.02551465 |
| 3 | 3s | 11.154163 | .01968178 |
| 4 | 4s | 53.054136 | -.00001678 |
| 5 | 4s | 29.756318 | .00125490 |
| 6 | 2s | 59.096367 | .00003579 |
| 7 | 5s | 13.198543 | -.00536652 |
| 8 | 3s | 6.757166 | .00076494 |
| 9 | 4s | 2.611282 | -.00001131 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573872 | < 1/R**2 > | 428.620745 |
Total Energy= -340.34977742 a.u.
Kinetic Energy= 340.34977500 a.u.
Potential Energy= -680.69955242 a.u.
Virial Ratio = -2.00000001