(1s 2 2s 2 2p 5 3p 1 ) 3 D Ne 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
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 | 3p- electron | |
| 1 | 3p | .618486 | -.38830183 |
| 2 | 2p | .333099 | -.71497447 |
| 3 | 2p | 3.826059 | .08654938 |
| 4 | 4p | 2.268192 | .04346186 |
| 5 | 5p | .423490 | .11779035 |
| 6 | 5p | 4.106309 | .02358066 |
| 7 | 3p | 6.533390 | -.00818092 |
| 8 | 4p | 19.658930 | -.00013040 |
| ORB.ENERGY,a.u. | -.107780 | ||
| NORM | .999999 | < R > | 6.396187 | < R2 > | 47.519433 | < 1/R > | .191432 | < 1/R**2 > | .065478 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.675159 | .12403714 |
| 2 | 2p | 2.541768 | .60333336 |
| 3 | 2p | 4.517737 | .30644425 |
| 4 | 2p | 10.000264 | .01913082 |
| 5 | 4p | 2.158972 | .01992574 |
| 6 | 4p | 10.472660 | .01100698 |
| 7 | 3p | 1.057062 | -.01272706 |
| 8 | 3p | 14.958882 | .00137424 |
| 9 | 5p | 1.180915 | .00626899 |
| ORB.ENERGY,a.u. | -1.177800 | ||
| NORM | 1.000000 | < R > | .876349 | < R2 > | .983627 | < 1/R > | 1.536529 | < 1/R**2 > | 3.419068 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.363650 | .30429370 |
| 2 | 2s | 3.732902 | -.78574086 |
| 3 | 3s | 2.884365 | -.34051779 |
| 4 | 4s | 13.341356 | .01396397 |
| 5 | 3s | 21.124198 | .00176040 |
| 6 | 5s | 1.783298 | -.01486987 |
| 7 | 5s | 24.642982 | .00109386 |
| 8 | 4s | 1.415391 | .02023775 |
| 9 | 3s | 1.066244 | -.00762628 |
| 10 | 2s | 55.144087 | .00001364 |
| ORB.ENERGY,a.u. | -1.686480 | ||
| NORM | 1.000000 | < R > | .860406 | < R2 > | .890639 | < 1/R > | 1.685450 | < 1/R**2 > | 11.734341 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 9.242250 | .92183772 |
| 2 | 1s | 14.461227 | .08151570 |
| 3 | 2s | 5.568774 | .00862653 |
| 4 | 3s | 13.447795 | -.00710263 |
| 5 | 4s | 19.894971 | .00352761 |
| 6 | 5s | 29.491395 | -.00008812 |
| 7 | 5s | 3.698245 | .00023872 |
| ORB.ENERGY,a.u. | -31.822000 |
| NORM | 1.000000 | < R > | .157570 | < R2 > | .033435 | < 1/R > | 9.620088 | < 1/R**2 > | 187.255000 |
Total Energy= -127.92431686 a.u.
Kinetic Energy= 127.92517821 a.u.
Potential Energy= -255.84949508 a.u.
Virial Ratio = -1.99999327