(1s 2 2s 2 2p 1 3d 1 ) 3 F N +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3332.
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 | .722965 | .84771903 |
| 2 | 3d | 2.032213 | .06745211 |
| 3 | 4d | .682581 | .10869158 |
| 4 | 5d | 1.696123 | .03121860 |
| 5 | 5d | 3.236407 | -.00360098 |
| 6 | 4d | 15.222216 | .00003346 |
| ORB.ENERGY,a.u. | -.232210 | ||
| NORM | 1.000000 | < R > | 4.824855 | < R2 > | 27.054649 | < 1/R > | .248714 | < 1/R**2 > | .077925 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.072518 | .82782270 |
| 2 | 2p | 3.515426 | .17325909 |
| 3 | 2p | 7.795680 | .00990516 |
| 4 | 3p | .874285 | .00524940 |
| 5 | 4p | 1.785330 | .02815335 |
| 6 | 4p | 12.196071 | -.00066257 |
| ORB.ENERGY,a.u. | -1.448200 | ||
| NORM | 1.000000 | < R > | 1.132522 | < R2 > | 1.585780 | < 1/R > | 1.143323 | < 1/R**2 > | 1.821701 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.374455 | .27070124 |
| 2 | 2s | 2.072205 | -.75893237 |
| 3 | 3s | 3.344885 | -.28312407 |
| 4 | 4s | 12.611044 | .00347990 |
| 5 | 5s | 6.589213 | -.02370808 |
| 6 | 5s | 4.735593 | .01977820 |
| 7 | 4s | 26.811939 | .00007212 |
| 8 | 4s | .981593 | -.00043899 |
| ORB.ENERGY,a.u. | -1.962200 | ||
| NORM | 1.000000 | < R > | 1.181284 | < R2 > | 1.651078 | < 1/R > | 1.209520 | < 1/R**2 > | 5.913646 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.269266 | .00610978 |
| 2 | 1s | 6.254945 | .70957262 |
| 3 | 1s | 9.332103 | .22635988 |
| 4 | 2s | 7.139848 | .08425116 |
| 5 | 3s | 7.696017 | -.01452647 |
| 6 | 4s | 12.777997 | .00521925 |
| 7 | 5s | 22.066202 | .00019497 |
| ORB.ENERGY,a.u. | -16.800000 |
| NORM | 1.000000 | < R > | .227656 | < R2 > | .069761 | < 1/R > | 6.664150 | < 1/R**2 > | 90.061374 |
Total Energy= -53.04482834 a.u.
Kinetic Energy= 53.04800830 a.u.
Potential Energy= -106.09283664 a.u.
Virial Ratio = -1.99994005