(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 4 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4142.
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 | .709540 | .78412214 |
| 2 | 4d | .721097 | -.97368133 |
| 3 | 3d | 1.840758 | .42659708 |
| 4 | 4d | 3.139410 | -.08188244 |
| 5 | 5d | 2.503944 | -.14688671 |
| 6 | 5d | .610603 | -.64467628 |
| 7 | 3d | 6.986988 | .00429189 |
| ORB.ENERGY,a.u. | -.301250 | ||
| NORM | 1.000000 | < R > | 8.122539 | < R2 > | 75.357229 | < 1/R > | .169081 | < 1/R**2 > | .058213 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.517263 | .32385588 |
| 2 | 2p | 1.446570 | -.77124135 |
| 3 | 3p | 2.188111 | -.34290892 |
| 4 | 2p | 8.918885 | .08872034 |
| 5 | 4p | 1.407487 | .02380722 |
| 6 | 3p | 14.177867 | -.00344417 |
| 7 | 4p | 32.414090 | -.00011388 |
| 8 | 5p | .854560 | -.00209042 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.779909 | < R2 > | 3.672004 | < 1/R > | .745656 | < 1/R**2 > | 1.226093 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.725309 | -.12127979 |
| 2 | 1s | 11.285309 | .20936946 |
| 3 | 1s | 49.634453 | .00015840 |
| 4 | 2s | 5.236056 | -.38729267 |
| 5 | 3s | 2.267161 | .88482663 |
| 6 | 4s | 3.848549 | .15766604 |
| 7 | 5s | 2.121471 | .06721368 |
| 8 | 3s | 32.325060 | -.00061719 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.603457 | < R2 > | 2.947297 | < 1/R > | .842124 | < 1/R**2 > | 4.085116 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080570 | .43000815 |
| 2 | 3p | 7.049688 | .50734163 |
| 3 | 4p | 5.663209 | .16633046 |
| 4 | 5p | 4.152514 | .00821147 |
| 5 | 2p | 26.909509 | .00118852 |
| 6 | 3p | 27.539472 | .00066076 |
| 7 | 4p | 1.843959 | .00042768 |
| 8 | 5p | 47.013800 | -.00002686 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440598 | < R2 > | .241518 | < 1/R > | 2.956704 | < 1/R**2 > | 12.218921 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000126 | .36723377 |
| 2 | 2s | 6.340862 | -.76539119 |
| 3 | 3s | 5.383373 | -.16482087 |
| 4 | 4s | 25.313436 | .00216285 |
| 5 | 2s | 5.214354 | -.19276654 |
| 6 | 3s | 16.824014 | .00647985 |
| 7 | 4s | 3.660802 | -.00336264 |
| 8 | 5s | 51.186828 | .00004600 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475046 | < R2 > | .267594 | < 1/R > | 3.077601 | < 1/R**2 > | 39.001423 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554521 | 1.01449575 |
| 2 | 2s | 21.754123 | -.02192961 |
| 3 | 3s | 10.720452 | .02053284 |
| 4 | 4s | 64.139839 | -.00032745 |
| 5 | 4s | 11.364707 | .00171543 |
| 6 | 5s | 84.420425 | .00010263 |
| 7 | 5s | 13.173540 | -.00938925 |
| 8 | 2s | 195.493813 | .00000080 |
| 9 | 3s | 1.914341 | -.00011792 |
| 10 | 2s | 1.501583 | .00012062 |
| 11 | 3s | 160.285075 | -.00000064 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567313 | < 1/R**2 > | 488.848179 |
Total Energy= -396.48561757 a.u.
Kinetic Energy= 396.46590430 a.u.
Potential Energy= -792.95152187 a.u.
Virial Ratio = -2.00004972