(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 1 F P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1342.
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 | .574538 | 1.21602966 |
| 2 | 4d | .451404 | -2.39688827 |
| 3 | 3d | .963853 | .65765430 |
| 4 | 4d | 1.493650 | -.32581303 |
| 5 | 5d | 1.204682 | -.28250575 |
| 6 | 5d | .453094 | .82853057 |
| 7 | 3d | 5.828538 | .00577768 |
| 8 | 4d | 3.852225 | .01397623 |
| 9 | 5d | .418994 | -.13147237 |
| ORB.ENERGY,a.u. | -.125620 | ||
| NORM | 1.000003 | < R > | 10.189771 | < R2 > | 120.825684 | < 1/R > | .138359 | < 1/R**2 > | .036041 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.856381 | .31961967 |
| 2 | 2p | 1.405799 | -.75647896 |
| 3 | 3p | 1.802465 | -.35599326 |
| 4 | 2p | 7.716494 | .11379729 |
| 5 | 3p | 11.017731 | -.01117342 |
| 6 | 4p | .447931 | -.00874071 |
| 7 | 5p | 19.055653 | .00105652 |
| 8 | 5p | .455386 | .00469301 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.983596 | < R2 > | 4.548982 | < 1/R > | .666081 | < 1/R**2 > | .981069 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.413729 | -.16933200 |
| 2 | 1s | 10.783207 | .17383643 |
| 3 | 1s | 49.393543 | .00013486 |
| 4 | 2s | 4.761755 | -.27110286 |
| 5 | 3s | 1.982703 | .87089822 |
| 6 | 4s | 3.375116 | .18867508 |
| 7 | 3s | 30.582478 | -.00065794 |
| 8 | 5s | 1.813702 | .03082660 |
| 9 | 4s | .569903 | -.00022720 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.774111 | < R2 > | 3.603773 | < 1/R > | .755732 | < 1/R**2 > | 3.248925 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924615 | .47485155 |
| 2 | 3p | 6.070928 | .49857630 |
| 3 | 4p | 4.808611 | .12605682 |
| 4 | 5p | 3.111263 | .00316166 |
| 5 | 2p | 15.365956 | .00812203 |
| 6 | 4p | 26.420960 | -.00068391 |
| 7 | 3p | 32.748489 | -.00008224 |
| 8 | 3p | .939058 | .00008469 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482951 | < R2 > | .291198 | < 1/R > | 2.708314 | < 1/R**2 > | 10.297661 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195289 | .36022285 |
| 2 | 2s | 5.445966 | -.77637260 |
| 3 | 3s | 4.880074 | -.17106973 |
| 4 | 5s | 24.141087 | .00152666 |
| 5 | 2s | 6.753449 | -.17542586 |
| 6 | 3s | 15.560698 | .00745572 |
| 7 | 4s | 3.770762 | -.00388430 |
| 8 | 4s | 28.491859 | .00132929 |
| 9 | 5s | 1.890863 | -.00006275 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514733 | < R2 > | .314626 | < 1/R > | 2.836467 | < 1/R**2 > | 33.158609 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560844 | 1.01529211 |
| 2 | 2s | 19.685555 | -.02550271 |
| 3 | 3s | 11.157206 | .01966723 |
| 4 | 4s | 50.936343 | -.00002059 |
| 5 | 4s | 29.799598 | .00126852 |
| 6 | 2s | 59.810964 | .00003394 |
| 7 | 5s | 13.214733 | -.00537276 |
| 8 | 3s | 6.721263 | .00075545 |
| 9 | 4s | 1.706280 | -.00000327 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574422 | < 1/R**2 > | 428.645519 |
Total Energy= -339.78719127 a.u.
Kinetic Energy= 339.77067428 a.u.
Potential Energy= -679.55786556 a.u.
Virial Ratio = -2.00004861