(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3142.
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 | .671539 | .77915408 |
| 2 | 4d | .554847 | -1.66428462 |
| 3 | 3d | 1.354230 | .49923023 |
| 4 | 4d | 1.625980 | -.27130226 |
| 5 | 5d | 2.800430 | -.01633362 |
| 6 | 5d | .685154 | .20419073 |
| 7 | 3d | 6.529301 | .00506010 |
| 8 | 4d | 5.315841 | .00491781 |
| 9 | 5d | .469335 | -.02416497 |
| ORB.ENERGY,a.u. | -.142650 | ||
| NORM | 1.000000 | < R > | 8.875775 | < R2 > | 91.225359 | < 1/R > | .160107 | < 1/R**2 > | .051296 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.892633 | .31123276 |
| 2 | 2p | 1.376895 | -.75530373 |
| 3 | 3p | 1.819383 | -.34573298 |
| 4 | 2p | 7.730920 | .11125452 |
| 5 | 3p | 10.904805 | -.01140367 |
| 6 | 4p | 1.142209 | -.01677558 |
| 7 | 5p | 18.705203 | .00116212 |
| 8 | 5p | 1.174557 | .01340725 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.997495 | < R2 > | 4.611618 | < 1/R > | .660837 | < 1/R**2 > | .964996 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.476451 | -.16850675 |
| 2 | 1s | 10.770482 | .17466777 |
| 3 | 1s | 49.455769 | .00013465 |
| 4 | 2s | 4.744141 | -.27292370 |
| 5 | 3s | 1.974477 | .87618000 |
| 6 | 4s | 3.394090 | .18767112 |
| 7 | 3s | 30.580969 | -.00066127 |
| 8 | 5s | 1.767460 | .02711466 |
| 9 | 4s | .950527 | -.00103186 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.776161 | < R2 > | 3.612243 | < 1/R > | .754746 | < 1/R**2 > | 3.239408 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924538 | .47488401 |
| 2 | 3p | 6.070964 | .49854782 |
| 3 | 4p | 4.808742 | .12604712 |
| 4 | 5p | 3.118858 | .00314823 |
| 5 | 2p | 15.365947 | .00812191 |
| 6 | 4p | 26.421594 | -.00068396 |
| 7 | 3p | 32.740351 | -.00008224 |
| 8 | 3p | .976057 | .00006416 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482935 | < R2 > | .291176 | < 1/R > | 2.708385 | < 1/R**2 > | 10.298156 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195309 | .36022312 |
| 2 | 2s | 5.446001 | -.77637118 |
| 3 | 3s | 4.879832 | -.17107365 |
| 4 | 5s | 24.132499 | .00152552 |
| 5 | 2s | 6.753481 | -.17542605 |
| 6 | 3s | 15.570071 | .00745299 |
| 7 | 4s | 3.764185 | -.00388998 |
| 8 | 4s | 28.478127 | .00132825 |
| 9 | 5s | 1.901738 | -.00006260 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514735 | < R2 > | .314631 | < 1/R > | 2.836471 | < 1/R**2 > | 33.158767 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560861 | 1.01529176 |
| 2 | 2s | 19.685172 | -.02550229 |
| 3 | 3s | 11.157725 | .01966610 |
| 4 | 4s | 51.034753 | -.00002065 |
| 5 | 4s | 29.799592 | .00126853 |
| 6 | 2s | 59.825963 | .00003386 |
| 7 | 5s | 13.215666 | -.00537231 |
| 8 | 3s | 6.720271 | .00075566 |
| 9 | 4s | 1.660977 | -.00000317 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574443 | < 1/R**2 > | 428.646543 |
Total Energy= -339.79092745 a.u.
Kinetic Energy= 339.78774023 a.u.
Potential Energy= -679.57866768 a.u.
Virial Ratio = -2.00000938