(1s 2 2s 2 2p 6 3s 2 3p 3 4s 1 ) 3 S S 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3040.
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 | 4s- electron | |
| 1 | 1s | 14.314858 | .01709556 |
| 2 | 2s | 5.158892 | -.08068819 |
| 3 | 3s | 2.651612 | .13153535 |
| 4 | 4s | .760073 | -.48807582 |
| 5 | 5s | 1.338121 | -.17133715 |
| 6 | 2s | .646240 | .29680521 |
| 7 | 3s | .508293 | -.61648261 |
| 8 | 4s | 23.885711 | .00178545 |
| 9 | 3s | 33.289278 | .00087648 |
| 10 | 2s | 47.658793 | .00013469 |
| ORB.ENERGY,a.u. | -.118830 | ||
| NORM | 1.000000 | < R > | 6.537132 | < R2 > | 48.252163 | < 1/R > | .183804 | < 1/R**2 > | .147706 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 4p | 2.720208 | -.11047721 |
| 2 | 2p | 5.951088 | .38293307 |
| 3 | 2p | 1.408071 | -.95117831 |
| 4 | 3p | 8.908767 | -.05890863 |
| 5 | 5p | 6.385917 | .06116573 |
| 6 | 4p | 24.364638 | -.00074059 |
| 7 | 5p | 51.316573 | -.00001420 |
| 8 | 3p | 33.208015 | -.00010547 |
| 9 | 3p | 1.438616 | -.01880969 |
| 10 | 5p | .709177 | .00528427 |
| 11 | 4p | .614062 | -.00510764 |
| ORB.ENERGY,a.u. | -.331140 | ||
| NORM | 1.000000 | < R > | 1.883221 | < R2 > | 4.139003 | < 1/R > | .703629 | < 1/R**2 > | 1.089311 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.305289 | 1.77397376 |
| 2 | 1s | 15.083824 | .04341804 |
| 3 | 2s | 5.565483 | -.96556643 |
| 4 | 3s | 1.274250 | -.06603366 |
| 5 | 4s | 4.497565 | -.29643688 |
| 6 | 5s | 7.206772 | -.11605908 |
| 7 | 3s | 49.549483 | -.00030533 |
| 8 | 5s | .684223 | -.00553205 |
| 9 | 4s | 72.264086 | .00009754 |
| 10 | 2s | 145.918551 | -.00000349 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.655565 | < R2 > | 3.156477 | < 1/R > | .814737 | < 1/R**2 > | 3.805497 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.946651 | .44309077 |
| 2 | 3p | 6.916256 | .50882281 |
| 3 | 4p | 5.543319 | .15041482 |
| 4 | 5p | 4.015732 | .00653071 |
| 5 | 2p | 21.382881 | .00242982 |
| 6 | 3p | 49.635627 | .00002863 |
| 7 | 4p | 1.754841 | .00019862 |
| 8 | 5p | 60.971031 | .00001784 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .440853 | < R2 > | .241811 | < 1/R > | 2.955224 | < 1/R**2 > | 12.207923 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.922538 | .37019721 |
| 2 | 2s | 6.884886 | -.73737270 |
| 3 | 3s | 6.023889 | -.38880950 |
| 4 | 4s | 4.889633 | -.02960500 |
| 5 | 3s | 15.790464 | .00945935 |
| 6 | 4s | 26.732023 | .00175408 |
| 7 | 5s | 2.610342 | -.00055427 |
| 8 | 4s | .750895 | .00014043 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475536 | < R2 > | .268226 | < 1/R > | 3.074640 | < 1/R**2 > | 38.933120 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563584 | 1.01357510 |
| 2 | 2s | 18.223437 | -.01501425 |
| 3 | 3s | 14.023086 | .01728990 |
| 4 | 4s | 62.629583 | -.00035974 |
| 5 | 4s | 6.669561 | .00185412 |
| 6 | 5s | 82.271416 | .00011295 |
| 7 | 5s | 7.105670 | -.00118565 |
| 8 | 2s | 23.677684 | -.00960528 |
| 9 | 2s | 214.412834 | .00000079 |
| 10 | 3s | 1.993756 | -.00000996 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012686 | < 1/R > | 15.566713 | < 1/R**2 > | 488.819081 |
Total Energy= -397.29719678 a.u.
Kinetic Energy= 397.29181131 a.u.
Potential Energy= -794.58900809 a.u.
Virial Ratio = -2.00001356