(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 4 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4242.
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 | .709540 | .78412214 |
| 2 | 4d | .721097 | -.97368133 |
| 3 | 3d | 1.840758 | .42659708 |
| 4 | 4d | 3.139410 | -.08188244 |
| 5 | 5d | 2.503944 | -.14688671 |
| 6 | 5d | .610603 | -.64467628 |
| 7 | 3d | 6.986988 | .00429189 |
| ORB.ENERGY,a.u. | -.311360 | ||
| NORM | 1.000000 | < R > | 8.122539 | < R2 > | 75.357229 | < 1/R > | .169081 | < 1/R**2 > | .058213 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.521004 | .32278811 |
| 2 | 2p | 1.446067 | -.76422296 |
| 3 | 3p | 2.185203 | -.35064307 |
| 4 | 2p | 8.900355 | .08934295 |
| 5 | 4p | 1.357915 | .02611182 |
| 6 | 3p | 13.881392 | -.00364708 |
| 7 | 4p | 32.107224 | -.00013810 |
| 8 | 5p | .646346 | .00072939 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.775466 | < R2 > | 3.648904 | < 1/R > | .746907 | < 1/R**2 > | 1.229267 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.720035 | -.12133321 |
| 2 | 1s | 11.284155 | .20942093 |
| 3 | 1s | 49.383195 | .00016134 |
| 4 | 2s | 5.236236 | -.38742158 |
| 5 | 3s | 2.267891 | .88496077 |
| 6 | 4s | 3.846785 | .15758272 |
| 7 | 5s | 2.135148 | .06667734 |
| 8 | 3s | 32.255580 | -.00061822 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.602399 | < R2 > | 2.942676 | < 1/R > | .842575 | < 1/R**2 > | 4.089245 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080310 | .43003299 |
| 2 | 3p | 7.049684 | .50731044 |
| 3 | 4p | 5.663754 | .16631266 |
| 4 | 5p | 4.167442 | .00816672 |
| 5 | 2p | 26.898641 | .00119035 |
| 6 | 3p | 27.541804 | .00066065 |
| 7 | 4p | 1.935182 | .00038627 |
| 8 | 5p | 47.232013 | -.00002660 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440578 | < R2 > | .241486 | < 1/R > | 2.956758 | < 1/R**2 > | 12.219207 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999666 | .36724704 |
| 2 | 2s | 6.341041 | -.76538009 |
| 3 | 3s | 5.384093 | -.16481070 |
| 4 | 4s | 25.424163 | .00216767 |
| 5 | 2s | 5.214672 | -.19276806 |
| 6 | 3s | 16.766398 | .00650336 |
| 7 | 4s | 3.686794 | -.00343486 |
| 8 | 5s | 52.178243 | .00004164 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475054 | < R2 > | .267604 | < 1/R > | 3.077550 | < 1/R**2 > | 39.000254 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554512 | 1.01449596 |
| 2 | 2s | 21.754310 | -.02192990 |
| 3 | 3s | 10.720157 | .02053368 |
| 4 | 4s | 64.135582 | -.00032739 |
| 5 | 4s | 11.366214 | .00171511 |
| 6 | 5s | 84.422204 | .00010262 |
| 7 | 5s | 13.173352 | -.00938947 |
| 8 | 2s | 194.644461 | .00000081 |
| 9 | 3s | 1.916149 | -.00011791 |
| 10 | 2s | 1.503069 | .00012054 |
| 11 | 3s | 161.255332 | -.00000063 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097142 | < R2 > | .012684 | < 1/R > | 15.567302 | < 1/R**2 > | 488.847641 |
Total Energy= -396.48563195 a.u.
Kinetic Energy= 396.48940042 a.u.
Potential Energy= -792.97503236 a.u.
Virial Ratio = -1.99999050