(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 1 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1142.
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 | 4d- electron | |
| 1 | 3d | .603408 | 1.07007621 |
| 2 | 4d | .452990 | -2.09128408 |
| 3 | 3d | 1.128591 | .52284654 |
| 4 | 4d | 1.573819 | -.30520246 |
| 5 | 5d | 1.306375 | -.15278506 |
| 6 | 5d | .444663 | .62615066 |
| 7 | 3d | 6.004832 | .00550173 |
| 8 | 4d | 4.008003 | .01155982 |
| 9 | 5d | .387951 | -.08418601 |
| ORB.ENERGY,a.u. | -.126920 | ||
| NORM | .999997 | < R > | 10.016963 | < R2 > | 117.117526 | < 1/R > | .142868 | < 1/R**2 > | .039535 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.868277 | .31634110 |
| 2 | 2p | 1.387387 | -.75786481 |
| 3 | 3p | 1.833798 | -.34828252 |
| 4 | 2p | 7.734795 | .11260652 |
| 5 | 3p | 11.085311 | -.01080556 |
| 6 | 4p | .826210 | -.02918635 |
| 7 | 5p | 19.146217 | .00101809 |
| 8 | 5p | .952983 | .02465213 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.988444 | < R2 > | 4.572823 | < 1/R > | .664666 | < 1/R**2 > | .977337 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.403548 | -.16933868 |
| 2 | 1s | 10.784185 | .17359137 |
| 3 | 1s | 48.827281 | .00013932 |
| 4 | 2s | 4.769015 | -.27013815 |
| 5 | 3s | 1.977744 | .86874388 |
| 6 | 4s | 3.372150 | .19192961 |
| 7 | 3s | 30.541226 | -.00065122 |
| 8 | 5s | 1.802362 | .02921326 |
| 9 | 4s | .610627 | -.00028174 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.774693 | < R2 > | 3.606323 | < 1/R > | .755481 | < 1/R**2 > | 3.246622 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924586 | .47486042 |
| 2 | 3p | 6.070933 | .49856783 |
| 3 | 4p | 4.808653 | .12605458 |
| 4 | 5p | 3.112731 | .00315842 |
| 5 | 2p | 15.366046 | .00812192 |
| 6 | 4p | 26.421060 | -.00068389 |
| 7 | 3p | 32.747620 | -.00008224 |
| 8 | 3p | .948093 | .00008528 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482947 | < R2 > | .291193 | < 1/R > | 2.708330 | < 1/R**2 > | 10.297773 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195293 | .36022317 |
| 2 | 2s | 5.445976 | -.77637225 |
| 3 | 3s | 4.880038 | -.17107010 |
| 4 | 5s | 24.140183 | .00152634 |
| 5 | 2s | 6.753444 | -.17542584 |
| 6 | 3s | 15.562523 | .00745488 |
| 7 | 4s | 3.769831 | -.00388496 |
| 8 | 4s | 28.488819 | .00132911 |
| 9 | 5s | 1.886703 | -.00006354 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514733 | < R2 > | .314627 | < 1/R > | 2.836470 | < 1/R**2 > | 33.158689 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560847 | 1.01529212 |
| 2 | 2s | 19.685446 | -.02550271 |
| 3 | 3s | 11.157316 | .01966700 |
| 4 | 4s | 50.963378 | -.00002061 |
| 5 | 4s | 29.799598 | .00126852 |
| 6 | 2s | 59.815209 | .00003392 |
| 7 | 5s | 13.214920 | -.00537268 |
| 8 | 3s | 6.721012 | .00075549 |
| 9 | 4s | 1.694929 | -.00000324 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574426 | < 1/R**2 > | 428.645749 |
Total Energy= -339.78866517 a.u.
Kinetic Energy= 339.77198064 a.u.
Potential Energy= -679.56064581 a.u.
Virial Ratio = -2.00004911