(1s 2 2s 2 2p 6 3s 2 5d 1 ) 2 D P 2+
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 | 1.068925 | .60001311 |
| 2 | 4d | .584418 | -5.28025952 |
| 3 | 5d | .623511 | 5.46184083 |
| 4 | 3d | 2.369592 | .09441170 |
| 5 | 4d | 3.046442 | -.01197307 |
| 6 | 5d | 5.708494 | .00201006 |
| 7 | 3d | 6.134635 | .00698429 |
| ORB.ENERGY,a.u. | -.197370 | ||
| NORM | 1.000005 | < R > | 10.381592 | < R2 > | 122.637689 | < 1/R > | .138515 | < 1/R**2 > | .045949 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.690256 | -.20868882 |
| 2 | 1s | 10.880110 | .17608053 |
| 3 | 1s | 59.085417 | .00007982 |
| 4 | 2s | 4.902732 | -.25212646 |
| 5 | 3s | 2.078434 | .91244194 |
| 6 | 4s | 3.326447 | .17745813 |
| 7 | 3s | 32.183587 | -.00068030 |
| 8 | 5s | 1.523290 | .00164416 |
| ORB.ENERGY,a.u. | -1.571700 | ||
| NORM | 1.000000 | < R > | 1.700759 | < R2 > | 3.293442 | < 1/R > | .790015 | < 1/R**2 > | 3.576870 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.144216 | .45352825 |
| 2 | 3p | 6.276105 | .49822862 |
| 3 | 4p | 5.023097 | .15195785 |
| 4 | 5p | 3.705227 | .00550494 |
| 5 | 2p | 17.650629 | .00435148 |
| 6 | 5p | 35.245672 | -.00018179 |
| 7 | 4p | 108.376294 | .00000414 |
| 8 | 3p | 224.244479 | .00000041 |
| ORB.ENERGY,a.u. | -6.198300 | ||
| NORM | 1.000000 | < R > | .482118 | < R2 > | .289985 | < 1/R > | 2.711606 | < 1/R**2 > | 10.318753 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.234819 | .35901360 |
| 2 | 2s | 5.459710 | -.77338327 |
| 3 | 3s | 4.839590 | -.17029905 |
| 4 | 4s | 19.322777 | .00599765 |
| 5 | 2s | 6.611715 | -.17881238 |
| 6 | 3s | 21.004800 | .00367961 |
| 7 | 5s | 35.623338 | .00022326 |
| 8 | 4s | 3.614647 | -.00075814 |
| 9 | 2s | 63.129098 | .00001208 |
| ORB.ENERGY,a.u. | -8.262700 | ||
| NORM | 1.000000 | < R > | .513894 | < R2 > | .313459 | < 1/R > | 2.840772 | < 1/R**2 > | 33.250509 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570321 | 1.01434994 |
| 2 | 2s | 20.439345 | -.02219976 |
| 3 | 3s | 10.614711 | .01918677 |
| 4 | 4s | 58.611333 | -.00051491 |
| 5 | 4s | 10.096628 | .00282990 |
| 6 | 5s | 74.497418 | .00018907 |
| 7 | 5s | 12.475954 | -.00816686 |
| 8 | 2s | 2.725712 | -.00010181 |
| 9 | 2s | 3.255989 | .00023803 |
| 10 | 3s | 122.738611 | -.00000979 |
| ORB.ENERGY,a.u. | -80.167000 |
| NORM | 1.000000 | < R > | .103786 | < R2 > | .014482 | < 1/R > | 14.575232 | < 1/R**2 > | 428.682165 |
Total Energy= -338.76171085 a.u.
Kinetic Energy= 338.76083450 a.u.
Potential Energy= -677.52254535 a.u.
Virial Ratio = -2.00000259