(1s 2 2s 2 2p 6 3s 2 3p 1 5p 1 ) 3 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3251.
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 | 5p- electron | |
| 1 | 2p | .298392 | 2.25247084 |
| 2 | 3p | .803633 | -1.44831933 |
| 3 | 4p | .939205 | 1.22368503 |
| 4 | 5p | .549546 | -2.38645173 |
| 5 | 3p | 2.096140 | -.18649670 |
| 6 | 2p | 9.803553 | .00967735 |
| 7 | 2p | 4.805340 | .04901339 |
| 8 | 4p | 12.578402 | .00149415 |
| 9 | 5p | .386064 | -.46899814 |
| ORB.ENERGY,a.u. | -.132930 | ||
| NORM | .999992 | < R > | 10.958483 | < R2 > | 134.369610 | < 1/R > | .120792 | < 1/R**2 > | .050515 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.838028 | .31687961 |
| 2 | 2p | 1.418819 | -.75641201 |
| 3 | 3p | 1.700457 | -.39456870 |
| 4 | 2p | 7.581165 | .12039201 |
| 5 | 3p | 10.537102 | -.01420070 |
| 6 | 4p | 2.234056 | -.00770883 |
| 7 | 5p | 18.548874 | .00132295 |
| 8 | 5p | 2.047772 | .04862206 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.982600 | < R2 > | 4.541915 | < 1/R > | .666264 | < 1/R**2 > | .981411 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.599524 | -.16952655 |
| 2 | 1s | 10.716710 | .17829009 |
| 3 | 1s | 43.442936 | .00020518 |
| 4 | 2s | 4.707953 | -.27871827 |
| 5 | 3s | 1.985028 | .88513716 |
| 6 | 4s | 3.400552 | .18141246 |
| 7 | 3s | 29.676139 | -.00062875 |
| 8 | 5s | 1.770306 | .02426417 |
| 9 | 4s | .572823 | -.00021516 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.770644 | < R2 > | 3.588031 | < 1/R > | .757114 | < 1/R**2 > | 3.261198 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924863 | .47477399 |
| 2 | 3p | 6.070917 | .49864550 |
| 3 | 4p | 4.808291 | .12608251 |
| 4 | 5p | 3.122486 | .00314628 |
| 5 | 2p | 15.364528 | .00812418 |
| 6 | 4p | 26.419936 | -.00068426 |
| 7 | 3p | 32.755637 | -.00008224 |
| 8 | 3p | .262854 | .00007987 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482971 | < R2 > | .291218 | < 1/R > | 2.708187 | < 1/R**2 > | 10.296750 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195027 | .36021536 |
| 2 | 2s | 5.445816 | -.77637800 |
| 3 | 3s | 4.879370 | -.17108159 |
| 4 | 5s | 24.126877 | .00152495 |
| 5 | 2s | 6.753858 | -.17542565 |
| 6 | 3s | 15.548189 | .00746320 |
| 7 | 4s | 3.779262 | -.00388695 |
| 8 | 4s | 28.469519 | .00133583 |
| 9 | 5s | 2.265606 | -.00005515 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514759 | < R2 > | .314661 | < 1/R > | 2.836321 | < 1/R**2 > | 33.155429 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560811 | 1.01529277 |
| 2 | 2s | 19.686306 | -.02550354 |
| 3 | 3s | 11.156107 | .01966972 |
| 4 | 4s | 50.744431 | -.00002050 |
| 5 | 4s | 29.798796 | .00126852 |
| 6 | 2s | 59.778020 | .00003408 |
| 7 | 5s | 13.212785 | -.00537374 |
| 8 | 3s | 6.723129 | .00075502 |
| 9 | 4s | 1.824455 | -.00000342 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574377 | < 1/R**2 > | 428.643461 |
Total Energy= -339.77585587 a.u.
Kinetic Energy= 339.77792847 a.u.
Potential Energy= -679.55378434 a.u.
Virial Ratio = -1.99999390