(1s 2 2s 2 2p 6 3s 2 3p 4 4d 1 ) 2 D Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | .306538 | 1.15479701 |
| 2 | 4d | .242397 | -1.66992699 |
| 3 | 3d | 1.489104 | .13855819 |
| 4 | 4d | 2.588540 | -.05373206 |
| 5 | 5d | 1.950625 | -.08226806 |
| 6 | 5d | 6.850481 | -.00127783 |
| 7 | 5d | .212509 | .05062794 |
| 8 | 3d | 21.691245 | .00000538 |
| ORB.ENERGY,a.u. | -.191260 | ||
| NORM | 1.000001 | < R > | 20.549035 | < R2 > | 483.227757 | < 1/R > | .064438 | < 1/R**2 > | .006913 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.580446 | .83288753 |
| 2 | 2p | 1.877837 | -1.07392579 |
| 3 | 3p | 4.237484 | -.38105209 |
| 4 | 2p | 9.696503 | .08046375 |
| 5 | 3p | 16.187186 | -.00240568 |
| 6 | 4p | 1.730254 | -.14234458 |
| 7 | 5p | 2.156169 | -.03570373 |
| 8 | 5p | 46.830938 | -.00004215 |
| 9 | 3p | 1.323140 | -.02441728 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.708003 | < R2 > | 3.424578 | < 1/R > | .783058 | < 1/R**2 > | 1.356680 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185846 | .79327626 |
| 2 | 1s | 9.575412 | .16726985 |
| 3 | 2s | 5.069361 | -.64415847 |
| 4 | 3s | 2.567807 | .46055802 |
| 5 | 4s | 4.999902 | .04050922 |
| 6 | 2s | 9.828564 | -.15340651 |
| 7 | 2s | 16.835486 | -.00694332 |
| 8 | 5s | 1.661661 | -.04688901 |
| 9 | 4s | 29.041258 | .00053548 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.506580 | < R2 > | 2.618195 | < 1/R > | .901709 | < 1/R**2 > | 4.718122 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.398047 | .46608727 |
| 2 | 3p | 7.267659 | .51305545 |
| 3 | 4p | 5.781447 | .11689495 |
| 4 | 5p | 3.739306 | .00318920 |
| 5 | 2p | 19.419152 | .00433974 |
| 6 | 5p | 37.749618 | -.00021218 |
| 7 | 3p | 1.477324 | .00044454 |
| 8 | 4p | 103.730944 | .00000331 |
| 9 | 3p | 29.380652 | -.00015101 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405527 | < R2 > | .204079 | < 1/R > | 3.202502 | < 1/R**2 > | 14.284958 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.761996 | .37486757 |
| 2 | 2s | 6.932940 | -.76838843 |
| 3 | 3s | 6.440101 | -.16180088 |
| 4 | 4s | 28.145335 | .00175032 |
| 5 | 2s | 4.830161 | -.19791566 |
| 6 | 3s | 17.543101 | .00664638 |
| 7 | 4s | 2.923243 | -.00136415 |
| 8 | 5s | 1.295193 | -.00001854 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441499 | < R2 > | .230933 | < 1/R > | 3.315901 | < 1/R**2 > | 45.245146 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577188 | 1.01112599 |
| 2 | 2s | 20.730780 | -.01850437 |
| 3 | 3s | 15.044035 | .01709821 |
| 4 | 4s | 62.501143 | -.00037540 |
| 5 | 4s | 8.164280 | .00126638 |
| 6 | 5s | 80.838184 | .00010690 |
| 7 | 5s | 8.243486 | -.00055034 |
| 8 | 2s | 28.331345 | -.00339261 |
| 9 | 2s | 165.950787 | .00000212 |
| 10 | 3s | 2.247304 | -.00002173 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559977 | < 1/R**2 > | 552.993979 |
Total Energy= -459.08126143 a.u.
Kinetic Energy= 459.08045852 a.u.
Potential Energy= -918.16171994 a.u.
Virial Ratio = -2.00000175