(1s 2 2s 2 2p 6 3s 2 3p 4 ) 1 D S 0
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 | 5.035834 | .33991743 |
| 2 | 2p | 1.157451 | -.80425729 |
| 3 | 3p | 2.373850 | -.26040967 |
| 4 | 2p | 12.412356 | .01863039 |
| 5 | 4p | 8.188739 | -.04447698 |
| 6 | 5p | 1.120698 | -.01968123 |
| 7 | 5p | 21.251568 | .00068257 |
| 8 | 3p | 12.502060 | -.00125003 |
| ORB.ENERGY,a.u. | -.278610 | ||
| NORM | 1.000000 | < R > | 2.077998 | < R2 > | 5.168579 | < 1/R > | .647710 | < 1/R**2 > | .938450 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.591857 | -.07006731 |
| 2 | 1s | 11.982744 | .15583289 |
| 3 | 2s | 5.406996 | -.34932635 |
| 4 | 3s | 2.055316 | .79012979 |
| 5 | 4s | 3.744030 | .23100944 |
| 6 | 3s | 17.194429 | .00366126 |
| 7 | 5s | 1.763915 | .09036125 |
| 8 | 4s | 52.434190 | -.00005003 |
| 9 | 2s | .695232 | .00135114 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.718627 | < R2 > | 3.434782 | < 1/R > | .787198 | < 1/R**2 > | 3.545759 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.949016 | .44266500 |
| 2 | 3p | 6.915639 | .50920826 |
| 3 | 4p | 5.536003 | .15064531 |
| 4 | 5p | 3.893610 | .00686867 |
| 5 | 2p | 21.392787 | .00241752 |
| 6 | 3p | 52.188003 | .00002592 |
| 7 | 4p | 1.604979 | .00107941 |
| 8 | 5p | 60.528143 | .00002212 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .441191 | < R2 > | .242329 | < 1/R > | 2.953942 | < 1/R**2 > | 12.199681 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.924000 | .36997943 |
| 2 | 2s | 6.882629 | -.73718472 |
| 3 | 3s | 6.020999 | -.38889362 |
| 4 | 4s | 4.874099 | -.02963324 |
| 5 | 3s | 15.751968 | .00937804 |
| 6 | 4s | 26.724108 | .00179621 |
| 7 | 5s | 2.581899 | -.00075935 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475748 | < R2 > | .268499 | < 1/R > | 3.073350 | < 1/R**2 > | 38.903116 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563421 | 1.01357907 |
| 2 | 2s | 18.235356 | -.01501674 |
| 3 | 3s | 14.018227 | .01729601 |
| 4 | 4s | 62.533136 | -.00035841 |
| 5 | 4s | 6.677115 | .00184882 |
| 6 | 5s | 82.204158 | .00011271 |
| 7 | 5s | 7.117386 | -.00118333 |
| 8 | 2s | 23.676333 | -.00960450 |
| 9 | 2s | 199.659063 | .00000086 |
| 10 | 3s | 1.705182 | -.00001495 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097150 | < R2 > | .012686 | < 1/R > | 15.566479 | < 1/R**2 > | 488.808051 |
Total Energy= -397.50460061 a.u.
Kinetic Energy= 397.45237099 a.u.
Potential Energy= -794.95697160 a.u.
Virial Ratio = -2.00013141