(1s 2 2s 2 2p 1 4p 1 ) 3 D N +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3241.
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 | 4p- electron | |
| 1 | 2p | 2.162857 | .17667663 |
| 2 | 3p | .752239 | -1.16698088 |
| 3 | 4p | .576331 | 1.59158777 |
| 4 | 5p | 2.294323 | .03663749 |
| 5 | 2p | 5.448881 | .01016621 |
| 6 | 5p | 7.551101 | .00282839 |
| ORB.ENERGY,a.u. | -.161370 | ||
| NORM | .999998 | < R > | 8.891257 | < R2 > | 89.279290 | < 1/R > | .153309 | < 1/R**2 > | .066279 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.091533 | .82913939 |
| 2 | 2p | 3.503128 | .17076587 |
| 3 | 2p | 7.659071 | .01071672 |
| 4 | 3p | 1.869781 | .00039906 |
| 5 | 4p | 1.988562 | .02630799 |
| 6 | 4p | 12.453928 | -.00072434 |
| ORB.ENERGY,a.u. | -1.572100 | ||
| NORM | 1.000000 | < R > | 1.119654 | < R2 > | 1.542110 | < 1/R > | 1.152188 | < 1/R**2 > | 1.845009 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.431520 | .26706344 |
| 2 | 2s | 1.994911 | -.76163220 |
| 3 | 3s | 3.457793 | -.27580548 |
| 4 | 4s | 13.441380 | .00205623 |
| 5 | 5s | 7.048164 | -.02439206 |
| 6 | 5s | 2.352289 | .03064612 |
| 7 | 4s | 32.675710 | .00002138 |
| 8 | 4s | 2.211978 | -.00729753 |
| ORB.ENERGY,a.u. | -1.962200 | ||
| NORM | 1.000000 | < R > | 1.180802 | < R2 > | 1.648727 | < 1/R > | 1.209487 | < 1/R**2 > | 5.912004 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.277077 | .00618059 |
| 2 | 1s | 6.254261 | .70932532 |
| 3 | 1s | 9.330806 | .22654118 |
| 4 | 2s | 7.136961 | .08428223 |
| 5 | 3s | 7.716054 | -.01451947 |
| 6 | 4s | 12.819578 | .00523961 |
| 7 | 5s | 22.228498 | .00017314 |
| ORB.ENERGY,a.u. | -16.800000 |
| NORM | 1.000000 | < R > | .227686 | < R2 > | .069783 | < 1/R > | 6.663583 | < 1/R**2 > | 90.049525 |
Total Energy= -52.97351632 a.u.
Kinetic Energy= 52.97715967 a.u.
Potential Energy= -105.95067599 a.u.
Virial Ratio = -1.99993123