(1s 2 2s 2 2p 2 5p 1 ) 4 D O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4251.
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 | 1.949795 | .08960601 |
| 2 | 3p | .782937 | -.84497114 |
| 3 | 4p | .518452 | 2.64423929 |
| 4 | 5p | .454781 | -2.54016157 |
| 5 | 2p | 3.995486 | .03860208 |
| 6 | 5p | 4.880963 | .00257332 |
| 7 | 3p | 7.553846 | -.00219140 |
| ORB.ENERGY,a.u. | -.100730 | ||
| NORM | 1.000006 | < R > | 14.467348 | < R2 > | 235.321091 | < 1/R > | .096965 | < 1/R**2 > | .034370 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.281406 | .77942038 |
| 2 | 2p | 3.871383 | .23328674 |
| 3 | 2p | 8.100112 | .01383254 |
| 4 | 3p | 1.426559 | .02167546 |
| 5 | 4p | 1.187519 | -.01040552 |
| 6 | 5p | 16.841235 | -.00090563 |
| 7 | 5p | 1.133656 | .00354686 |
| 8 | 4p | 24.439479 | -.00016978 |
| ORB.ENERGY,a.u. | -1.894100 | ||
| NORM | 1.000000 | < R > | .984759 | < R2 > | 1.200230 | < 1/R > | 1.318834 | < 1/R**2 > | 2.433324 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.679946 | .31134304 |
| 2 | 2s | 2.923870 | -.84314391 |
| 3 | 3s | 2.524210 | -.26500494 |
| 4 | 4s | 9.681270 | .01844947 |
| 5 | 3s | 11.241660 | .00705985 |
| 6 | 5s | 2.699779 | -.00643575 |
| 7 | 5s | 19.624957 | .00064013 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034267 | < R2 > | 1.269337 | < 1/R > | 1.387891 | < 1/R**2 > | 7.838364 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339871 | .73694100 |
| 2 | 1s | 10.790566 | .19547265 |
| 3 | 1s | 2.232111 | .00412081 |
| 4 | 2s | 7.733549 | .09951087 |
| 5 | 3s | 8.869166 | -.02277956 |
| 6 | 4s | 15.078783 | .00462395 |
| 7 | 5s | 3.862295 | -.00080152 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198219 | < R2 > | .052890 | < 1/R > | 7.650380 | < 1/R**2 > | 118.571270 |
Total Energy= -73.19902683 a.u.
Kinetic Energy= 73.20091950 a.u.
Potential Energy= -146.39994633 a.u.
Virial Ratio = -1.99997414