(1s 2 2s 2 2p 2 ) 3 P C 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3121.
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 | 2p- electron | |
| 1 | 2p | 1.326006 | .71068630 |
| 2 | 2p | 2.312731 | .33872080 |
| 3 | 2p | 6.237473 | .01103245 |
| 4 | 3p | 2.678661 | -.06157832 |
| 5 | 4p | 1.195697 | .07913480 |
| 6 | 4p | 10.787352 | -.00061771 |
| ORB.ENERGY,a.u. | -.396250 | ||
| NORM | 1.000000 | < R > | 1.714495 | < R2 > | 3.746812 | < 1/R > | .783503 | < 1/R**2 > | .892062 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.579097 | .22374390 |
| 2 | 2s | 1.512487 | -.74746771 |
| 3 | 3s | 3.098142 | -.26822029 |
| 4 | 4s | 3.626155 | .01761908 |
| 5 | 5s | 2.769838 | -.02633222 |
| 6 | 5s | 9.854270 | .00880401 |
| 7 | 4s | 13.314551 | .00337570 |
| 8 | 4s | 1.402198 | -.04255287 |
| 9 | 5s | 42.141941 | .00003770 |
| ORB.ENERGY,a.u. | -1.056900 | ||
| NORM | 1.000000 | < R > | 1.589345 | < R2 > | 3.052066 | < 1/R > | .896798 | < 1/R**2 > | 3.255504 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.209491 | .71624328 |
| 2 | 1s | 8.213790 | .22555414 |
| 3 | 1s | 2.093455 | .00428071 |
| 4 | 2s | 6.476723 | .08049930 |
| 5 | 3s | 7.023887 | -.01390902 |
| 6 | 4s | 11.006489 | .00601045 |
| 7 | 5s | 48.654155 | -.00001532 |
| ORB.ENERGY,a.u. | -11.576000 |
| NORM | 1.000000 | < R > | .268443 | < R2 > | .097198 | < 1/R > | 5.664439 | < 1/R**2 > | 65.234334 |
Total Energy= -37.68861873 a.u.
Kinetic Energy= 37.68862102 a.u.
Potential Energy= -75.37723976 a.u.
Virial Ratio = -1.99999994