(1s 2 2s 2 2p 6 3s 2 3p 1 5p 1 ) 3 D S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3251.
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 | 5p- electron | |
| 1 | 3p | 1.029776 | -.82801377 |
| 2 | 4p | 1.100798 | 1.72513577 |
| 3 | 5p | .757863 | -1.60668041 |
| 4 | 3p | 2.373303 | -.22544569 |
| 5 | 2p | 10.474860 | .01335107 |
| 6 | 2p | 5.119891 | .07467235 |
| 7 | 4p | 13.719406 | .00178290 |
| 8 | 2p | .491185 | .26027612 |
| ORB.ENERGY,a.u. | -.273720 | ||
| NORM | .999998 | < R > | 8.005538 | < R2 > | 71.672424 | < 1/R > | .168097 | < 1/R**2 > | .101975 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.569682 | .32875671 |
| 2 | 2p | 1.567289 | -.48802034 |
| 3 | 3p | 2.231375 | -.61641444 |
| 4 | 2p | 8.900140 | .09646761 |
| 5 | 3p | 13.835330 | -.00393741 |
| 6 | 4p | .906178 | .02822291 |
| 7 | 4p | 32.111122 | -.00015545 |
| 8 | 5p | 1.005055 | -.02229261 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.673744 | < R2 > | 3.226828 | < 1/R > | .795551 | < 1/R**2 > | 1.397243 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.958717 | -.41609949 |
| 2 | 1s | 11.414866 | .19988420 |
| 3 | 1s | 51.521408 | .00014408 |
| 4 | 2s | 5.308395 | -.15613370 |
| 5 | 3s | 2.530806 | 1.02978841 |
| 6 | 4s | 4.466155 | .08724633 |
| 7 | 3s | 32.824554 | -.00063146 |
| 8 | 5s | 2.394140 | .10448575 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.542457 | < R2 > | 2.712997 | < 1/R > | .877104 | < 1/R**2 > | 4.456769 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.507452 | .00327156 |
| 2 | 2p | 8.914635 | .44641909 |
| 3 | 3p | 6.902448 | .50709870 |
| 4 | 5p | 3.903729 | .00493617 |
| 5 | 4p | 5.530746 | .14863201 |
| 6 | 5p | 30.138236 | -.00020485 |
| 7 | 4p | 34.081829 | -.00017475 |
| 8 | 3p | 1.732450 | .00009284 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440060 | < R2 > | .240811 | < 1/R > | 2.959272 | < 1/R**2 > | 12.236844 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010105 | .36726405 |
| 2 | 2s | 6.304870 | -.76623533 |
| 3 | 3s | 5.325959 | -.16181147 |
| 4 | 4s | 23.810459 | .00247556 |
| 5 | 2s | 5.337618 | -.19451140 |
| 6 | 3s | 17.706925 | .00547860 |
| 7 | 4s | 3.692120 | -.00174239 |
| 8 | 5s | 46.070442 | .00011748 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474396 | < R2 > | .266755 | < 1/R > | 3.081485 | < 1/R**2 > | 39.090852 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554867 | 1.01450065 |
| 2 | 2s | 20.546603 | -.02542393 |
| 3 | 3s | 12.088434 | .02045887 |
| 4 | 4s | 16.289812 | -.00018716 |
| 5 | 4s | 31.381890 | .00163452 |
| 6 | 2s | 66.430385 | .00001882 |
| 7 | 5s | 14.502975 | -.00547659 |
| 8 | 3s | 6.590239 | .00045231 |
| 9 | 4s | 3.608477 | -.00001414 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097136 | < R2 > | .012682 | < 1/R > | 15.567995 | < 1/R**2 > | 488.881108 |
Total Energy= -395.34765911 a.u.
Kinetic Energy= 395.35090731 a.u.
Potential Energy= -790.69856643 a.u.
Virial Ratio = -1.99999178