(1s 2 2s 2 2p 4 3p 1 ) 2 D S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2231.
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 | 4.998864 | .42854549 |
| 2 | 3p | 3.015495 | -.96718498 |
| 3 | 4p | 3.419009 | -.18925072 |
| 4 | 2p | 9.748785 | .08979357 |
| 5 | 5p | 15.200980 | .00269815 |
| 6 | 5p | 37.851711 | -.00035828 |
| 7 | 4p | 56.715664 | -.00006684 |
| 8 | 5p | 2.850780 | -.00827483 |
| ORB.ENERGY,a.u. | -4.378200 | ||
| NORM | 1.000000 | < R > | 1.273289 | < R2 > | 1.850156 | < 1/R > | 1.054824 | < 1/R**2 > | 2.358807 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.575766 | 1.12618153 |
| 2 | 3p | 6.326807 | -.20883353 |
| 3 | 2p | 11.961640 | .07909729 |
| 4 | 4p | 13.285332 | .01205731 |
| 5 | 5p | 20.586694 | .00193653 |
| 6 | 5p | 3.723185 | -.00162908 |
| ORB.ENERGY,a.u. | -12.844000 | ||
| NORM | 1.000000 | < R > | .405020 | < R2 > | .200798 | < 1/R > | 3.163106 | < 1/R**2 > | 13.750284 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.811817 | .39313377 |
| 2 | 2s | 6.758987 | -.84817738 |
| 3 | 3s | 6.247304 | -.29776315 |
| 4 | 4s | 17.379795 | .00972894 |
| 5 | 3s | 21.713149 | .00653100 |
| 6 | 5s | 30.826728 | .00086920 |
| 7 | 5s | 5.752181 | -.00776881 |
| 8 | 2s | 58.349363 | .00004636 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .453883 | < R2 > | .242680 | < 1/R > | 3.223588 | < 1/R**2 > | 42.487095 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.164077 | .91845489 |
| 2 | 1s | 22.048482 | .07807522 |
| 3 | 2s | 9.761771 | .01982411 |
| 4 | 3s | 11.822831 | -.01987486 |
| 5 | 4s | 14.280849 | .00923279 |
| 6 | 5s | 38.822688 | .00076754 |
| 7 | 4s | 89.668903 | -.00003160 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096906 | < R2 > | .012607 | < 1/R > | 15.590951 | < 1/R**2 > | 489.994385 |
Total Energy= -369.65245467 a.u.
Kinetic Energy= 369.63660769 a.u.
Potential Energy= -739.28906236 a.u.
Virial Ratio = -2.00004287