(1s 2 2s 2 2p 1 3d 1 ) 3 P N +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3132.
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 | 3d- electron | |
| 1 | 3d | .693994 | .89347206 |
| 2 | 3d | 2.291613 | .02986623 |
| 3 | 4d | .665912 | .09525113 |
| 4 | 5d | 1.985176 | .01402571 |
| 5 | 5d | 6.755653 | -.00031137 |
| ORB.ENERGY,a.u. | -.223750 | ||
| NORM | 1.000000 | < R > | 5.108335 | < R2 > | 30.074447 | < 1/R > | .231959 | < 1/R**2 > | .066518 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.058390 | .82106028 |
| 2 | 2p | 3.471077 | .18599564 |
| 3 | 2p | 7.742536 | .01032241 |
| 4 | 3p | 2.512877 | .00395817 |
| 5 | 4p | 1.693927 | .01653619 |
| 6 | 4p | 12.326348 | -.00065911 |
| ORB.ENERGY,a.u. | -1.439700 | ||
| NORM | 1.000000 | < R > | 1.122780 | < R2 > | 1.552856 | < 1/R > | 1.150093 | < 1/R**2 > | 1.839555 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.426937 | .26743416 |
| 2 | 2s | 2.001370 | -.76090625 |
| 3 | 3s | 3.464474 | -.27609940 |
| 4 | 4s | 13.087137 | .00235539 |
| 5 | 5s | 7.037847 | -.02315496 |
| 6 | 5s | 2.242405 | .03029463 |
| 7 | 4s | 28.276085 | .00003806 |
| 8 | 4s | 1.742750 | -.01013739 |
| ORB.ENERGY,a.u. | -1.962200 | ||
| NORM | 1.000000 | < R > | 1.180894 | < R2 > | 1.649612 | < 1/R > | 1.209742 | < 1/R**2 > | 5.915294 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.268869 | .00612415 |
| 2 | 1s | 6.254782 | .70953612 |
| 3 | 1s | 9.331970 | .22638386 |
| 4 | 2s | 7.139201 | .08425918 |
| 5 | 3s | 7.701672 | -.01452264 |
| 6 | 4s | 12.788052 | .00522331 |
| 7 | 5s | 22.100595 | .00018996 |
| ORB.ENERGY,a.u. | -16.800000 |
| NORM | 1.000000 | < R > | .227665 | < R2 > | .069767 | < 1/R > | 6.663987 | < 1/R**2 > | 90.057954 |
Total Energy= -53.04550612 a.u.
Kinetic Energy= 53.03954640 a.u.
Potential Energy= -106.08505253 a.u.
Virial Ratio = -2.00011236