(1s 2 2s 2 2p 6 3s 2 3p 2 5d 1 ) 2 F S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2352.
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 | 4d | .460672 | -2.90174419 |
| 2 | 5d | .414170 | 2.72722793 |
| 3 | 3d | 1.499682 | .29458098 |
| 4 | 4d | 1.867480 | -.16708016 |
| 5 | 5d | 5.259406 | .00684030 |
| 6 | 3d | 5.912153 | .00731928 |
| 7 | 3d | .623748 | .78017417 |
| ORB.ENERGY,a.u. | -.241510 | ||
| NORM | .999988 | < R > | 15.575224 | < R2 > | 279.049437 | < 1/R > | .099222 | < 1/R**2 > | .027650 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.512493 | .32524582 |
| 2 | 2p | 1.455276 | -.76319717 |
| 3 | 3p | 2.185132 | -.35188973 |
| 4 | 2p | 8.904647 | .08964987 |
| 5 | 4p | 1.404228 | .02595689 |
| 6 | 3p | 14.050182 | -.00356556 |
| 7 | 4p | 32.377079 | -.00012195 |
| 8 | 3p | .870987 | -.00309429 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.772901 | < R2 > | 3.640560 | < 1/R > | .748535 | < 1/R**2 > | 1.235392 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.440937 | -.12461857 |
| 2 | 1s | 11.240470 | .20799077 |
| 3 | 1s | 36.719597 | .00041810 |
| 4 | 2s | 5.227704 | -.38048699 |
| 5 | 3s | 2.223051 | .88552661 |
| 6 | 4s | 3.844613 | .17927243 |
| 7 | 5s | 2.033031 | .04007801 |
| 8 | 3s | 31.667885 | -.00040930 |
| 9 | 4s | .704307 | -.00015734 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.599920 | < R2 > | 2.933079 | < 1/R > | .843970 | < 1/R**2 > | 4.103952 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 5p | 4.160793 | .00818596 |
| 2 | 2p | 26.900721 | .00118991 |
| 3 | 3p | 27.539068 | .00066077 |
| 4 | 4p | 1.872985 | .00041575 |
| 5 | 5p | 47.190946 | -.00002670 |
| 6 | 2p | 9.080492 | .43000031 |
| 7 | 3p | 7.049669 | .50734001 |
| 8 | 4p | 5.663660 | .16632400 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440592 | < R2 > | .241505 | < 1/R > | 2.956693 | < 1/R**2 > | 12.218735 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000215 | .36722910 |
| 2 | 2s | 6.340766 | -.76538654 |
| 3 | 3s | 5.383860 | -.16481285 |
| 4 | 4s | 25.329944 | .00216423 |
| 5 | 2s | 5.214293 | -.19276497 |
| 6 | 3s | 16.815100 | .00648139 |
| 7 | 4s | 3.669931 | -.00335678 |
| 8 | 5s | 51.372072 | .00004534 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475043 | < R2 > | .267589 | < 1/R > | 3.077599 | < 1/R**2 > | 39.001290 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554500 | 1.01449605 |
| 2 | 2s | 21.754650 | -.02193011 |
| 3 | 3s | 10.719724 | .02053487 |
| 4 | 4s | 64.129969 | -.00032729 |
| 5 | 4s | 11.368757 | .00171454 |
| 6 | 5s | 84.424974 | .00010260 |
| 7 | 5s | 13.173105 | -.00938969 |
| 8 | 2s | 194.056000 | .00000082 |
| 9 | 3s | 1.919118 | -.00011789 |
| 10 | 2s | 1.504244 | .00012044 |
| 11 | 3s | 162.639906 | -.00000062 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567284 | < 1/R**2 > | 488.846754 |
Total Energy= -396.42634046 a.u.
Kinetic Energy= 396.41947228 a.u.
Potential Energy= -792.84581274 a.u.
Virial Ratio = -2.00001733