(1s 2 2s 2 2p 6 3s 2 3p 2 ) 1 D S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1231.
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 | 3p | 6.304670 | -.16910732 |
| 2 | 4p | 1.468037 | .19276483 |
| 3 | 2p | 4.940896 | .56363175 |
| 4 | 2p | 1.271423 | -.96515917 |
| 5 | 3p | 2.335236 | -.27904824 |
| 6 | 2p | 17.549986 | .00348925 |
| 7 | 4p | 10.402033 | -.01748545 |
| ORB.ENERGY,a.u. | -1.192600 | ||
| NORM | 1.000000 | < R > | 1.786385 | < R2 > | 3.704918 | < 1/R > | .745005 | < 1/R**2 > | 1.229255 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.290501 | -.36991713 |
| 2 | 1s | 12.032310 | .16051800 |
| 3 | 2s | 5.886840 | -.18666688 |
| 4 | 3s | 2.333034 | .98249683 |
| 5 | 4s | 4.148293 | .20724774 |
| 6 | 3s | 16.935355 | .00412463 |
| 7 | 5s | 2.138256 | .07356736 |
| 8 | 4s | 55.018940 | -.00004690 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.596256 | < R2 > | 2.918822 | < 1/R > | .846024 | < 1/R**2 > | 4.125655 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.712964 | .00312201 |
| 2 | 2p | 8.928713 | .44460640 |
| 3 | 3p | 6.904399 | .50875319 |
| 4 | 5p | 3.840469 | .00573723 |
| 5 | 4p | 5.519862 | .14886996 |
| 6 | 5p | 2.015650 | .00041245 |
| 7 | 4p | 28.398730 | -.00034153 |
| 8 | 3p | 5.105090 | .00023895 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440673 | < R2 > | .241632 | < 1/R > | 2.956412 | < 1/R**2 > | 12.217000 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.016526 | .36655822 |
| 2 | 2s | 6.303284 | -.76635123 |
| 3 | 3s | 5.323998 | -.16168591 |
| 4 | 4s | 24.706895 | .00171778 |
| 5 | 2s | 5.320520 | -.19383694 |
| 6 | 3s | 17.666898 | .00659426 |
| 7 | 4s | 3.692241 | -.00291048 |
| 8 | 5s | 82.674763 | -.00001603 |
| 9 | 5s | 2.106078 | -.00008955 |
| 10 | 2s | 149.666989 | .00000085 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .475012 | < R2 > | .267548 | < 1/R > | 3.077783 | < 1/R**2 > | 39.005495 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554373 | 1.01450948 |
| 2 | 2s | 20.551770 | -.02542912 |
| 3 | 3s | 12.066949 | .02050654 |
| 4 | 4s | 15.967701 | -.00019056 |
| 5 | 4s | 31.298541 | .00163073 |
| 6 | 2s | 68.319972 | .00001749 |
| 7 | 5s | 14.457101 | -.00549983 |
| 8 | 3s | 6.451819 | .00047116 |
| 9 | 4s | 4.499838 | -.00004446 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567303 | < 1/R**2 > | 488.847608 |
Total Energy= -396.33227432 a.u.
Kinetic Energy= 396.27013578 a.u.
Potential Energy= -792.60241010 a.u.
Virial Ratio = -2.00015681