(1s 2 2s 2 2p 6 3s 2 3p 2 ) 1 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1231.
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 | 2p | 4.597061 | .34166687 |
| 2 | 2p | 1.141836 | -.54582116 |
| 3 | 3p | 1.964508 | -.43912742 |
| 4 | 2p | 11.444930 | .02063021 |
| 5 | 4p | 7.461234 | -.04983360 |
| 6 | 5p | 1.750601 | -.09360213 |
| 7 | 5p | 35.250856 | -.00021110 |
| 8 | 3p | 16.194079 | .00011915 |
| 9 | 4p | 54.748299 | -.00003102 |
| ORB.ENERGY,a.u. | -.652760 | ||
| NORM | 1.000000 | < R > | 2.162624 | < R2 > | 5.476243 | < 1/R > | .612443 | < 1/R**2 > | .832008 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.505800 | -.28287001 |
| 2 | 1s | 11.282127 | .14635010 |
| 3 | 2s | 5.452712 | -.16586576 |
| 4 | 3s | 1.991118 | .88426182 |
| 5 | 4s | 3.655822 | .19817153 |
| 6 | 3s | 15.531582 | .00448275 |
| 7 | 5s | 1.786558 | .09393218 |
| 8 | 4s | 51.852562 | -.00004163 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.845405 | < R2 > | 3.924360 | < 1/R > | .726157 | < 1/R**2 > | 2.980579 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.929250 | .47374701 |
| 2 | 3p | 6.071307 | .49957357 |
| 3 | 4p | 4.797772 | .12648301 |
| 4 | 5p | 2.988567 | .00359405 |
| 5 | 2p | 15.349230 | .00813980 |
| 6 | 4p | 26.428545 | -.00068557 |
| 7 | 3p | 32.844675 | -.00008249 |
| 8 | 3p | .917254 | .00023581 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483436 | < R2 > | .291914 | < 1/R > | 2.706411 | < 1/R**2 > | 10.285477 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.197602 | .35977090 |
| 2 | 2s | 5.443230 | -.77582326 |
| 3 | 3s | 4.880782 | -.17162674 |
| 4 | 4s | 23.508451 | .00176329 |
| 5 | 2s | 6.758401 | -.17482982 |
| 6 | 3s | 15.788518 | .00841891 |
| 7 | 4s | 3.678630 | -.00480551 |
| 8 | 5s | 69.002300 | -.00001153 |
| 9 | 5s | 1.918550 | -.00016569 |
| 10 | 3s | 54.082824 | -.00002151 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .515279 | < R2 > | .315388 | < 1/R > | 2.833672 | < 1/R**2 > | 33.098932 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560472 | 1.01530009 |
| 2 | 2s | 19.692318 | -.02551397 |
| 3 | 3s | 11.155038 | .01967970 |
| 4 | 4s | 53.211785 | -.00001688 |
| 5 | 4s | 29.755974 | .00125505 |
| 6 | 2s | 59.079558 | .00003571 |
| 7 | 5s | 13.201172 | -.00536526 |
| 8 | 3s | 6.762239 | .00076396 |
| 9 | 4s | 2.467974 | -.00001051 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573905 | < 1/R**2 > | 428.622270 |
Total Energy= -340.34925541 a.u.
Kinetic Energy= 340.29817949 a.u.
Potential Energy= -680.64743490 a.u.
Virial Ratio = -2.00015009