(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 P P 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2142.
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 | .422952 | .65887496 |
| 2 | 4d | .261869 | -1.45685086 |
| 3 | 3d | 1.270738 | .15481139 |
| 4 | 4d | 1.594391 | -.07993082 |
| 5 | 5d | 7.941491 | -.00067765 |
| 6 | 5d | .404877 | .33728577 |
| 7 | 3d | 4.712702 | .00398071 |
| ORB.ENERGY,a.u. | -.161370 | ||
| NORM | 1.000000 | < R > | 18.502808 | < R2 > | 398.407503 | < 1/R > | .077737 | < 1/R**2 > | .012408 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.103624 | .26390207 |
| 2 | 2p | 1.076784 | -.87908856 |
| 3 | 3p | 1.984707 | -.29070348 |
| 4 | 2p | 8.134238 | .08486070 |
| 5 | 4p | 1.217846 | .12091171 |
| 6 | 3p | 12.446269 | -.00434695 |
| 7 | 4p | 30.115146 | -.00013529 |
| ORB.ENERGY,a.u. | -.495490 | ||
| NORM | 1.000000 | < R > | 2.136207 | < R2 > | 5.323003 | < 1/R > | .617494 | < 1/R**2 > | .840654 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.356652 | -.17712802 |
| 2 | 1s | 10.701267 | .17030845 |
| 3 | 1s | 41.203120 | .00023310 |
| 4 | 2s | 4.745960 | -.24283115 |
| 5 | 3s | 1.913070 | .83936607 |
| 6 | 4s | 3.413246 | .19448669 |
| 7 | 3s | 29.291390 | -.00058164 |
| 8 | 5s | 1.715546 | .06507617 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.849163 | < R2 > | 3.941637 | < 1/R > | .724638 | < 1/R**2 > | 2.966804 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.372419 | .42813428 |
| 2 | 3p | 6.500499 | .49497865 |
| 3 | 2p | 20.148614 | .00249409 |
| 4 | 4p | 5.240417 | .18068552 |
| 5 | 5p | 4.034429 | .01286060 |
| 6 | 3p | 38.412072 | .00006545 |
| 7 | 4p | 81.114357 | -.00000234 |
| 8 | 3p | 1.594782 | .00091052 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483343 | < R2 > | .291749 | < 1/R > | 2.706661 | < 1/R**2 > | 10.286839 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.194651 | .35988283 |
| 2 | 2s | 5.437924 | -.77666632 |
| 3 | 3s | 4.857025 | -.17146112 |
| 4 | 4s | 23.639208 | .00226749 |
| 5 | 2s | 6.760170 | -.17609758 |
| 6 | 3s | 15.376164 | .00817163 |
| 7 | 5s | 4.030797 | -.00308652 |
| 8 | 4s | 1.913130 | -.00025157 |
| 9 | 5s | 48.433736 | .00005352 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515308 | < R2 > | .315428 | < 1/R > | 2.833520 | < 1/R**2 > | 33.095661 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 3s | 7.509319 | .00141316 |
| 2 | 5s | 18.422140 | -.00021671 |
| 3 | 1s | 14.570410 | 1.01425940 |
| 4 | 2s | 21.105439 | -.02188145 |
| 5 | 3s | 11.321562 | .01689844 |
| 6 | 4s | 20.113301 | -.00094957 |
| 7 | 5s | 17.686991 | .00342807 |
| 8 | 5s | 62.446459 | -.00003186 |
| 9 | 4s | 12.074527 | -.00660211 |
| 10 | 2s | 54.221194 | .00013075 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573879 | < 1/R**2 > | 428.621080 |
Total Energy= -340.38358931 a.u.
Kinetic Energy= 340.38417221 a.u.
Potential Energy= -680.76776153 a.u.
Virial Ratio = -1.99999829