(1s 2 2s 2 2p 1 3p 1 ) 3 D C 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
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 | 1.157755 | .15927690 |
| 2 | 3p | .540000 | -.80574138 |
| 3 | 2p | 3.553402 | .03108431 |
| 4 | 4p | 3.585930 | .04720479 |
| 5 | 5p | 4.329195 | -.01704821 |
| 6 | 5p | .435826 | .25302395 |
| 7 | 4p | .419249 | -.49370390 |
| ORB.ENERGY,a.u. | -.092381 | ||
| NORM | .999999 | < R > | 7.301234 | < R2 > | 60.376553 | < 1/R > | .166013 | < 1/R**2 > | .049154 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.594762 | .81561719 |
| 2 | 2p | 2.556416 | .23216511 |
| 3 | 2p | 6.581305 | .01030262 |
| 4 | 3p | 2.721412 | -.05470971 |
| 5 | 4p | 1.469649 | .04103317 |
| 6 | 4p | 10.300881 | -.00060059 |
| ORB.ENERGY,a.u. | -.691630 | ||
| NORM | 1.000000 | < R > | 1.468574 | < R2 > | 2.674314 | < 1/R > | .887143 | < 1/R**2 > | 1.107605 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.576074 | .24014423 |
| 2 | 2s | 1.558619 | -.75763062 |
| 3 | 3s | 2.859456 | -.27172745 |
| 4 | 4s | 11.501882 | .00068727 |
| 5 | 5s | 5.910600 | -.02807872 |
| 6 | 5s | 1.805012 | .02465835 |
| 7 | 4s | 11.552030 | .00141534 |
| 8 | 4s | 1.147465 | -.00386868 |
| 9 | 2s | 33.126973 | -.00000515 |
| ORB.ENERGY,a.u. | -1.056900 | ||
| NORM | 1.000000 | < R > | 1.478504 | < R2 > | 2.601443 | < 1/R > | .959411 | < 1/R**2 > | 3.703408 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.212323 | .71607885 |
| 2 | 1s | 8.201618 | .22611691 |
| 3 | 1s | 2.417486 | .00372459 |
| 4 | 2s | 6.453468 | .08041337 |
| 5 | 3s | 6.775106 | -.01403887 |
| 6 | 4s | 10.920898 | .00563647 |
| 7 | 5s | 42.225303 | -.00002717 |
| ORB.ENERGY,a.u. | -11.576000 |
| NORM | 1.000000 | < R > | .268123 | < R2 > | .096898 | < 1/R > | 5.668232 | < 1/R**2 > | 65.298084 |
Total Energy= -37.38169396 a.u.
Kinetic Energy= 37.38031811 a.u.
Potential Energy= -74.76201207 a.u.
Virial Ratio = -2.00003681