(1s 2 2s 2 2p 2 3d 1 ) 2 D S 9+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 3.310135 | 1.06735289 |
| 2 | 3d | 8.530223 | .01979721 |
| 3 | 4d | 3.655108 | -.07198813 |
| 4 | 5d | 29.182232 | -.00010370 |
| 5 | 5d | 3.275119 | -.00925031 |
| ORB.ENERGY,a.u. | -5.590000 | ||
| NORM | 1.000000 | < R > | 1.031234 | < R2 > | 1.220908 | < 1/R > | 1.139801 | < 1/R**2 > | 1.578370 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.292386 | 1.14745593 |
| 2 | 3p | 7.308164 | -.17066912 |
| 3 | 2p | 15.434401 | .01986920 |
| 4 | 4p | 18.200718 | .00515924 |
| 5 | 5p | 28.876744 | -.00080677 |
| 6 | 5p | 4.419173 | -.00029686 |
| 7 | 4p | 86.905364 | .00001262 |
| ORB.ENERGY,a.u. | -17.118000 | ||
| NORM | 1.000000 | < R > | .377776 | < R2 > | .173202 | < 1/R > | 3.355967 | < 1/R**2 > | 15.291595 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.626301 | .42069700 |
| 2 | 2s | 6.963971 | -.86191227 |
| 3 | 3s | 7.057239 | -.28416015 |
| 4 | 4s | 26.576366 | .00218450 |
| 5 | 3s | 15.086773 | .01591735 |
| 6 | 5s | 6.889976 | -.02271494 |
| ORB.ENERGY,a.u. | -17.188000 | ||
| NORM | 1.000000 | < R > | .434605 | < R2 > | .221531 | < 1/R > | 3.374754 | < 1/R**2 > | 46.239127 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.112305 | .92672398 |
| 2 | 1s | 23.113794 | .07200651 |
| 3 | 2s | 14.125123 | .01947899 |
| 4 | 3s | 17.756917 | -.01558589 |
| 5 | 5s | 37.734599 | .00090102 |
| 6 | 4s | 89.188521 | -.00003572 |
| 7 | 5s | 11.747231 | .00037586 |
| ORB.ENERGY,a.u. | -102.910000 |
| NORM | 1.000000 | < R > | .096559 | < R2 > | .012497 | < 1/R > | 15.626766 | < 1/R**2 > | 491.742009 |
Total Energy= -340.69711210 a.u.
Kinetic Energy= 340.51824655 a.u.
Potential Energy= -681.21535865 a.u.
Virial Ratio = -2.00052527