(1s 2 2s 2 2p 1 5p 1 ) 3 D O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3251.
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 | 5p- electron | |
| 1 | 2p | 2.155056 | .16282823 |
| 2 | 3p | .914067 | -1.45946827 |
| 3 | 4p | .654472 | 5.32583316 |
| 4 | 5p | .655922 | -3.74653308 |
| 5 | 2p | 5.135643 | .02531643 |
| 6 | 5p | 1.040157 | .21342234 |
| 7 | 5p | .672095 | -1.19152196 |
| 8 | 4p | 5.933504 | .01098636 |
| ORB.ENERGY,a.u. | -.210320 | ||
| NORM | .999991 | < R > | 10.411016 | < R2 > | 121.783672 | < 1/R > | .136081 | < 1/R**2 > | .066597 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.618111 | .85874120 |
| 2 | 2p | 4.344827 | .13979610 |
| 3 | 2p | 9.299746 | .00815314 |
| 4 | 3p | 2.818308 | -.00190235 |
| 5 | 4p | 2.556451 | .02610560 |
| 6 | 4p | 13.544906 | -.00064964 |
| ORB.ENERGY,a.u. | -2.697500 | ||
| NORM | 1.000000 | < R > | .908367 | < R2 > | 1.010061 | < 1/R > | 1.411651 | < 1/R**2 > | 2.748256 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.288639 | .28792140 |
| 2 | 2s | 2.417298 | -.76609282 |
| 3 | 3s | 4.073120 | -.28689073 |
| 4 | 4s | 13.846363 | .00119706 |
| 5 | 5s | 8.264396 | -.02036742 |
| 6 | 5s | 2.811347 | .03165142 |
| 7 | 4s | 16.713584 | .00074407 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .983532 | < R2 > | 1.139670 | < 1/R > | 1.460547 | < 1/R**2 > | 8.637184 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.354906 | .73308537 |
| 2 | 1s | 10.723202 | .19848166 |
| 3 | 1s | 3.631160 | .00403538 |
| 4 | 2s | 7.716962 | .09859027 |
| 5 | 3s | 8.688712 | -.02314655 |
| 6 | 4s | 14.561288 | .00529958 |
| 7 | 5s | 28.452375 | .00014560 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197803 | < R2 > | .052611 | < 1/R > | 7.660112 | < 1/R**2 > | 118.799705 |
Total Energy= -71.30220153 a.u.
Kinetic Energy= 71.30501145 a.u.
Potential Energy= -142.60721298 a.u.
Virial Ratio = -1.99996059