(1s 2 2s 2 2p 6 3s 2 3p 3 3d 1 ) 5 D S 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5232.
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 | 3d- electron | |
| 1 | 3d | .396713 | 1.42817316 |
| 2 | 4d | .482353 | -.53191303 |
| 3 | 3d | 1.396333 | .59122096 |
| 4 | 4d | 1.781093 | -.51643475 |
| 5 | 5d | 2.194535 | .14586371 |
| 6 | 3d | 6.515166 | .00386453 |
| 7 | 4d | 31.266174 | .00000414 |
| ORB.ENERGY,a.u. | -.064456 | ||
| NORM | 1.000001 | < R > | 7.572171 | < R2 > | 71.133239 | < 1/R > | .180459 | < 1/R**2 > | .051802 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.024925 | .36834072 |
| 2 | 2p | 1.382512 | -.95665829 |
| 3 | 3p | 9.135161 | -.05235881 |
| 4 | 5p | 6.450950 | .06281245 |
| 5 | 4p | 26.336884 | -.00058234 |
| 6 | 5p | 1.071525 | -.00741101 |
| 7 | 4p | 2.782167 | -.11706187 |
| 8 | 3p | 36.713406 | -.00007129 |
| 9 | 3p | .355288 | -.00073034 |
| ORB.ENERGY,a.u. | -.331140 | ||
| NORM | 1.000000 | < R > | 1.898068 | < R2 > | 4.219662 | < 1/R > | .699497 | < 1/R**2 > | 1.077936 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.055245 | .55719489 |
| 2 | 1s | 12.591041 | .10215337 |
| 3 | 2s | 4.756168 | -.49680644 |
| 4 | 3s | 2.187253 | .54540880 |
| 5 | 4s | 3.818406 | .10205871 |
| 6 | 2s | 7.746689 | -.10028729 |
| 7 | 4s | 24.301702 | .00093746 |
| 8 | 2s | 24.767535 | -.00044325 |
| 9 | 5s | 1.438142 | -.02500986 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.664157 | < R2 > | 3.196361 | < 1/R > | .811442 | < 1/R**2 > | 3.776200 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.945447 | .44329860 |
| 2 | 3p | 6.916181 | .50862338 |
| 3 | 4p | 5.545721 | .15032168 |
| 4 | 5p | 4.032406 | .00648072 |
| 5 | 2p | 21.376169 | .00243409 |
| 6 | 3p | 49.816351 | .00002861 |
| 7 | 4p | 1.765940 | .00023339 |
| 8 | 5p | 60.671176 | .00001826 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .440772 | < R2 > | .241707 | < 1/R > | 2.955622 | < 1/R**2 > | 12.210750 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.924703 | .37012040 |
| 2 | 2s | 6.883872 | -.73720598 |
| 3 | 3s | 6.024633 | -.38883437 |
| 4 | 4s | 4.886716 | -.02955233 |
| 5 | 3s | 15.834614 | .00935874 |
| 6 | 4s | 26.705709 | .00175634 |
| 7 | 5s | 2.542980 | -.00051644 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475511 | < R2 > | .268193 | < 1/R > | 3.074777 | < 1/R**2 > | 38.936158 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563620 | 1.01357445 |
| 2 | 2s | 18.222091 | -.01501388 |
| 3 | 3s | 14.024055 | .01728868 |
| 4 | 4s | 62.626081 | -.00035983 |
| 5 | 4s | 6.670977 | .00185355 |
| 6 | 5s | 82.285556 | .00011298 |
| 7 | 5s | 7.107925 | -.00118517 |
| 8 | 2s | 23.678213 | -.00960532 |
| 9 | 2s | 213.560394 | .00000079 |
| 10 | 3s | 1.539488 | -.00001013 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012685 | < 1/R > | 15.566757 | < 1/R**2 > | 488.821356 |
Total Energy= -397.22896473 a.u.
Kinetic Energy= 397.23772671 a.u.
Potential Energy= -794.46669144 a.u.
Virial Ratio = -1.99997794