(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 4 F S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4342.
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 | .725042 | .77049046 |
| 2 | 4d | .743320 | -.98343745 |
| 3 | 3d | 1.831200 | .43729407 |
| 4 | 4d | 3.085477 | -.08689829 |
| 5 | 5d | 2.481407 | -.14797508 |
| 6 | 5d | .624879 | -.63879357 |
| 7 | 3d | 6.967296 | .00448681 |
| ORB.ENERGY,a.u. | -.316120 | ||
| NORM | 1.000000 | < R > | 7.904822 | < R2 > | 71.260657 | < 1/R > | .172211 | < 1/R**2 > | .059542 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.519254 | .32276685 |
| 2 | 2p | 1.445897 | -.76429171 |
| 3 | 3p | 2.185251 | -.35063850 |
| 4 | 2p | 8.900436 | .08934616 |
| 5 | 4p | 1.365538 | .02592104 |
| 6 | 3p | 13.889932 | -.00363913 |
| 7 | 4p | 32.243364 | -.00013852 |
| 8 | 5p | .652199 | .00065976 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.775923 | < R2 > | 3.651032 | < 1/R > | .746694 | < 1/R**2 > | 1.228451 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.720827 | -.12132408 |
| 2 | 1s | 11.283910 | .20943256 |
| 3 | 1s | 49.370785 | .00016156 |
| 4 | 2s | 5.236591 | -.38742156 |
| 5 | 3s | 2.267891 | .88497462 |
| 6 | 4s | 3.846354 | .15755170 |
| 7 | 5s | 2.135958 | .06663102 |
| 8 | 3s | 32.243810 | -.00061880 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.602358 | < R2 > | 2.942475 | < 1/R > | .842586 | < 1/R**2 > | 4.089295 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080268 | .43003848 |
| 2 | 3p | 7.049685 | .50730465 |
| 3 | 4p | 5.663812 | .16630996 |
| 4 | 5p | 4.169146 | .00816164 |
| 5 | 2p | 26.897615 | .00119054 |
| 6 | 3p | 27.542230 | .00066062 |
| 7 | 4p | 1.948783 | .00038158 |
| 8 | 5p | 47.259237 | -.00002655 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440576 | < R2 > | .241481 | < 1/R > | 2.956768 | < 1/R**2 > | 12.219277 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000056 | .36723062 |
| 2 | 2s | 6.340872 | -.76539397 |
| 3 | 3s | 5.382639 | -.16483607 |
| 4 | 4s | 25.234231 | .00216186 |
| 5 | 2s | 5.214229 | -.19276723 |
| 6 | 3s | 16.839206 | .00647276 |
| 7 | 4s | 3.657135 | -.00334678 |
| 8 | 5s | 50.213725 | .00005236 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475054 | < R2 > | .267605 | < 1/R > | 3.077549 | < 1/R**2 > | 39.000238 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554515 | 1.01449576 |
| 2 | 2s | 21.754327 | -.02192968 |
| 3 | 3s | 10.720185 | .02053360 |
| 4 | 4s | 64.136133 | -.00032740 |
| 5 | 4s | 11.366105 | .00171513 |
| 6 | 5s | 84.422719 | .00010262 |
| 7 | 5s | 13.173374 | -.00938943 |
| 8 | 2s | 194.702763 | .00000081 |
| 9 | 3s | 1.915515 | -.00011793 |
| 10 | 2s | 1.502725 | .00012057 |
| 11 | 3s | 161.243534 | -.00000063 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567304 | < 1/R**2 > | 488.847721 |
Total Energy= -396.48595380 a.u.
Kinetic Energy= 396.49415642 a.u.
Potential Energy= -792.98011021 a.u.
Virial Ratio = -1.99997931