(1s 2 2s 2 2p 6 3s 2 3p 4 5d 1 ) 2 D Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | 3d | .373943 | .42072284 |
| 2 | 4d | .206659 | -4.48863866 |
| 3 | 5d | .199397 | 4.00841775 |
| 4 | 4d | .327940 | .72306919 |
| 5 | 5d | .346344 | .13627587 |
| 6 | 3d | .663344 | .02743956 |
| 7 | 5d | 1.207718 | -.01057507 |
| 8 | 4d | 3.417107 | .00462862 |
| 9 | 3d | 5.445314 | .00129366 |
| ORB.ENERGY,a.u. | -.179710 | ||
| NORM | 1.000011 | < R > | 33.935754 | < R2 > | 1307.233031 | < 1/R > | .041022 | < 1/R**2 > | .003542 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.580742 | .83275984 |
| 2 | 2p | 1.877826 | -1.07384243 |
| 3 | 3p | 4.237571 | -.38101456 |
| 4 | 2p | 9.696836 | .08045475 |
| 5 | 3p | 16.189667 | -.00240515 |
| 6 | 4p | 1.732307 | -.14223209 |
| 7 | 5p | 2.157872 | -.03570133 |
| 8 | 5p | 46.884501 | -.00004191 |
| 9 | 3p | 1.309055 | -.02454711 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.707998 | < R2 > | 3.424637 | < 1/R > | .783068 | < 1/R**2 > | 1.356723 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185875 | .79329779 |
| 2 | 1s | 9.575421 | .16727387 |
| 3 | 2s | 5.069361 | -.64418157 |
| 4 | 3s | 2.567843 | .46058058 |
| 5 | 4s | 4.999823 | .04049795 |
| 6 | 2s | 9.828503 | -.15341413 |
| 7 | 2s | 16.835999 | -.00694315 |
| 8 | 5s | 1.661166 | -.04695472 |
| 9 | 4s | 29.041573 | .00053531 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.506516 | < R2 > | 2.617919 | < 1/R > | .901738 | < 1/R**2 > | 4.718410 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.398049 | .46608682 |
| 2 | 3p | 7.267659 | .51305583 |
| 3 | 4p | 5.781445 | .11689508 |
| 4 | 5p | 3.739424 | .00318900 |
| 5 | 2p | 19.419122 | .00433975 |
| 6 | 5p | 37.749553 | -.00021219 |
| 7 | 3p | 1.477839 | .00044428 |
| 8 | 4p | 103.734129 | .00000331 |
| 9 | 3p | 29.380944 | -.00015101 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405527 | < R2 > | .204079 | < 1/R > | 3.202501 | < 1/R**2 > | 14.284951 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.761991 | .37486770 |
| 2 | 2s | 6.932941 | -.76838846 |
| 3 | 3s | 6.440087 | -.16180102 |
| 4 | 4s | 28.145516 | .00175039 |
| 5 | 2s | 4.830172 | -.19791568 |
| 6 | 3s | 17.542864 | .00664645 |
| 7 | 4s | 2.923571 | -.00136430 |
| 8 | 5s | 1.296276 | -.00001855 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441499 | < R2 > | .230934 | < 1/R > | 3.315900 | < 1/R**2 > | 45.245130 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577188 | 1.01112597 |
| 2 | 2s | 20.730796 | -.01850435 |
| 3 | 3s | 15.044027 | .01709820 |
| 4 | 4s | 62.501190 | -.00037539 |
| 5 | 4s | 8.164320 | .00126638 |
| 6 | 5s | 80.838416 | .00010689 |
| 7 | 5s | 8.243544 | -.00055034 |
| 8 | 2s | 28.331345 | -.00339261 |
| 9 | 2s | 165.940953 | .00000212 |
| 10 | 3s | 2.247106 | -.00002173 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559977 | < 1/R**2 > | 552.993954 |
Total Energy= -459.06942321 a.u.
Kinetic Energy= 459.06889296 a.u.
Potential Energy= -918.13831617 a.u.
Virial Ratio = -2.00000116