(1s 2 2s 2 2p 6 3s 2 3p 2 5d 1 ) 2 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | 5d- electron | |
| 1 | 3d | .564963 | 1.09594998 |
| 2 | 4d | .429481 | -4.22212095 |
| 3 | 5d | .400571 | 3.53142450 |
| 4 | 3d | .513424 | .50805367 |
| 5 | 4d | .823126 | -.22125794 |
| 6 | 3d | 3.614090 | .04292787 |
| 7 | 5d | 3.034169 | .02799574 |
| 8 | 4d | 5.533920 | -.00925279 |
| ORB.ENERGY,a.u. | -.236580 | ||
| NORM | 1.000009 | < R > | 16.576003 | < R2 > | 315.847778 | < 1/R > | .091834 | < 1/R**2 > | .022496 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.508857 | .32607312 |
| 2 | 2p | 1.458385 | -.76312362 |
| 3 | 3p | 2.184690 | -.35292538 |
| 4 | 2p | 8.899930 | .09000078 |
| 5 | 4p | 1.414014 | .02546358 |
| 6 | 3p | 14.038669 | -.00359375 |
| 7 | 4p | 32.417779 | -.00012134 |
| 8 | 3p | .806225 | -.00223432 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.770764 | < R2 > | 3.631244 | < 1/R > | .749470 | < 1/R**2 > | 1.238516 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.438749 | -.12464734 |
| 2 | 1s | 11.239744 | .20804430 |
| 3 | 1s | 36.725651 | .00041896 |
| 4 | 2s | 5.227966 | -.38062632 |
| 5 | 3s | 2.224273 | .88557509 |
| 6 | 4s | 3.842285 | .17913680 |
| 7 | 5s | 2.032918 | .04014895 |
| 8 | 3s | 31.602877 | -.00041218 |
| 9 | 4s | .672112 | -.00013976 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.599450 | < R2 > | 2.931285 | < 1/R > | .844239 | < 1/R**2 > | 4.106805 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 5p | 4.161256 | .00818482 |
| 2 | 2p | 26.899741 | .00119005 |
| 3 | 3p | 27.540277 | .00066074 |
| 4 | 4p | 1.870413 | .00041682 |
| 5 | 5p | 47.225249 | -.00002667 |
| 6 | 2p | 9.080485 | .42999653 |
| 7 | 3p | 7.049649 | .50734205 |
| 8 | 4p | 5.663700 | .16632460 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440593 | < R2 > | .241506 | < 1/R > | 2.956680 | < 1/R**2 > | 12.218624 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000215 | .36722811 |
| 2 | 2s | 6.340735 | -.76538797 |
| 3 | 3s | 5.383877 | -.16481161 |
| 4 | 4s | 25.338032 | .00216519 |
| 5 | 2s | 5.214315 | -.19276517 |
| 6 | 3s | 16.810604 | .00648259 |
| 7 | 4s | 3.671164 | -.00335449 |
| 8 | 5s | 51.485607 | .00004495 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475044 | < R2 > | .267589 | < 1/R > | 3.077592 | < 1/R**2 > | 39.001106 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554494 | 1.01449612 |
| 2 | 2s | 21.754804 | -.02193022 |
| 3 | 3s | 10.719513 | .02053539 |
| 4 | 4s | 64.126947 | -.00032724 |
| 5 | 4s | 11.369945 | .00171431 |
| 6 | 5s | 84.428759 | .00010258 |
| 7 | 5s | 13.172972 | -.00938978 |
| 8 | 2s | 193.446348 | .00000083 |
| 9 | 3s | 1.920241 | -.00011792 |
| 10 | 2s | 1.504248 | .00012043 |
| 11 | 3s | 163.717434 | -.00000062 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567276 | < 1/R**2 > | 488.846340 |
Total Energy= -396.42490142 a.u.
Kinetic Energy= 396.41450876 a.u.
Potential Energy= -792.83941018 a.u.
Virial Ratio = -2.00002622