(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 F S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2342.
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 | .759270 | .69613281 |
| 2 | 4d | .523686 | -.79618189 |
| 3 | 3d | 1.956570 | .28856741 |
| 4 | 4d | 3.066165 | -.06874863 |
| 5 | 5d | 2.582016 | -.10036758 |
| 6 | 5d | .563826 | -.44295243 |
| 7 | 3d | 6.951476 | .00384001 |
| ORB.ENERGY,a.u. | -.291700 | ||
| NORM | 1.000000 | < R > | 9.185988 | < R2 > | 98.997619 | < 1/R > | .160584 | < 1/R**2 > | .053564 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.509770 | .32368809 |
| 2 | 2p | 1.450244 | -.76183875 |
| 3 | 3p | 2.194670 | -.35057910 |
| 4 | 2p | 8.886644 | .09012457 |
| 5 | 4p | 1.370698 | .02104466 |
| 6 | 3p | 13.881968 | -.00370502 |
| 7 | 4p | 32.279583 | -.00013234 |
| 8 | 5p | .861940 | -.00191923 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.776488 | < R2 > | 3.657239 | < 1/R > | .747228 | < 1/R**2 > | 1.231517 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.719307 | -.12135723 |
| 2 | 1s | 11.283724 | .20945524 |
| 3 | 1s | 49.418061 | .00016118 |
| 4 | 2s | 5.236176 | -.38751055 |
| 5 | 3s | 2.268913 | .88505978 |
| 6 | 4s | 3.843927 | .15758539 |
| 7 | 5s | 2.119231 | .06707872 |
| 8 | 3s | 32.242462 | -.00061989 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.602661 | < R2 > | 2.944299 | < 1/R > | .842594 | < 1/R**2 > | 4.090162 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080584 | .42999880 |
| 2 | 3p | 7.049659 | .50734791 |
| 3 | 4p | 5.663267 | .16633258 |
| 4 | 5p | 4.152571 | .00821151 |
| 5 | 2p | 26.908413 | .00118866 |
| 6 | 3p | 27.540111 | .00066075 |
| 7 | 4p | 1.833602 | .00043317 |
| 8 | 5p | 47.047047 | -.00002683 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440601 | < R2 > | .241522 | < 1/R > | 2.956679 | < 1/R**2 > | 12.218712 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000168 | .36723079 |
| 2 | 2s | 6.340796 | -.76538856 |
| 3 | 3s | 5.383447 | -.16482154 |
| 4 | 4s | 25.323991 | .00216380 |
| 5 | 2s | 5.214408 | -.19276702 |
| 6 | 3s | 16.819143 | .00648092 |
| 7 | 4s | 3.662376 | -.00335662 |
| 8 | 5s | 51.334277 | .00004541 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475046 | < R2 > | .267593 | < 1/R > | 3.077593 | < 1/R**2 > | 39.001205 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554509 | 1.01449608 |
| 2 | 2s | 21.754331 | -.02193004 |
| 3 | 3s | 10.720104 | .02053382 |
| 4 | 4s | 64.135179 | -.00032738 |
| 5 | 4s | 11.366704 | .00171500 |
| 6 | 5s | 84.423813 | .00010261 |
| 7 | 5s | 13.173312 | -.00938948 |
| 8 | 2s | 194.475721 | .00000081 |
| 9 | 3s | 1.917087 | -.00011787 |
| 10 | 2s | 1.503579 | .00012051 |
| 11 | 3s | 161.231771 | -.00000063 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567299 | < 1/R**2 > | 488.847491 |
Total Energy= -396.48359484 a.u.
Kinetic Energy= 396.46971561 a.u.
Potential Energy= -792.95331045 a.u.
Virial Ratio = -2.00003501