(1s 2 2s 2 2p 3 ) 2 D S 9+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2221.
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 | 2p- electron | |
| 1 | 2p | 6.114623 | 1.17804614 |
| 2 | 3p | 7.521465 | -.20072009 |
| 3 | 2p | 14.903659 | .02111485 |
| 4 | 4p | 16.912635 | .00423051 |
| 5 | 5p | 35.552050 | -.00024568 |
| 6 | 5p | 4.902609 | .00270963 |
| 7 | 4p | 3.706760 | -.00108882 |
| ORB.ENERGY,a.u. | -16.090000 | ||
| NORM | 1.000000 | < R > | .391492 | < R2 > | .186847 | < 1/R > | 3.256070 | < 1/R**2 > | 14.485749 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.716561 | .40824258 |
| 2 | 2s | 6.853360 | -.85638258 |
| 3 | 3s | 6.746450 | -.28475475 |
| 4 | 4s | 26.971660 | .00202162 |
| 5 | 3s | 15.077848 | .01428486 |
| 6 | 5s | 6.809831 | -.01825780 |
| ORB.ENERGY,a.u. | -17.188000 | ||
| NORM | 1.000000 | < R > | .442425 | < R2 > | .229850 | < 1/R > | 3.310285 | < 1/R**2 > | 44.619426 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.099358 | .92999753 |
| 2 | 1s | 23.450111 | .06883366 |
| 3 | 2s | 14.488604 | .01979402 |
| 4 | 3s | 18.654992 | -.01478635 |
| 5 | 5s | 36.330901 | .00099260 |
| 6 | 4s | 23.372609 | -.00102740 |
| 7 | 5s | 12.380237 | .00085058 |
| 8 | 3s | 57.110804 | -.00011382 |
| ORB.ENERGY,a.u. | -102.910000 |
| NORM | 1.000000 | < R > | .096729 | < R2 > | .012551 | < 1/R > | 15.609121 | < 1/R**2 > | 490.879689 |
Total Energy= -351.40306179 a.u.
Kinetic Energy= 351.00583649 a.u.
Potential Energy= -702.40889829 a.u.
Virial Ratio = -2.00113168