(1s 2 2s 2 2p 6 3s 2 3p 2 5p 1 ) 4 S S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4051.
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 | 4p | .839766 | .95489855 |
| 2 | 5p | .562903 | -1.33768378 |
| 3 | 3p | 2.197260 | -.14419395 |
| 4 | 2p | 10.309967 | .00700413 |
| 5 | 2p | 5.029645 | .03629822 |
| 6 | 5p | 2.017001 | -.08021635 |
| 7 | 4p | 13.165577 | .00097550 |
| 8 | 3p | .125694 | -.00035240 |
| ORB.ENERGY,a.u. | -.293810 | ||
| NORM | .999999 | < R > | 10.525896 | < R2 > | 123.702157 | < 1/R > | .119555 | < 1/R**2 > | .035468 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 1.136867 | -.50519327 |
| 2 | 3p | 2.222973 | -.63421932 |
| 3 | 2p | 7.039312 | .26014117 |
| 4 | 5p | 1.428804 | .11133559 |
| 5 | 3p | 11.656306 | -.01029682 |
| 6 | 4p | 6.374247 | .11397983 |
| 7 | 5p | .576833 | -.08947825 |
| 8 | 4p | 30.714289 | -.00025932 |
| 9 | 4p | .535826 | .06110361 |
| 10 | 5p | 97.738720 | -.00000531 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.766975 | < R2 > | 3.694153 | < 1/R > | .752693 | < 1/R**2 > | 1.247481 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.794351 | -.12192284 |
| 2 | 1s | 11.287113 | .21115121 |
| 3 | 1s | 51.492721 | .00014145 |
| 4 | 2s | 5.237453 | -.38985814 |
| 5 | 3s | 2.262621 | .89862541 |
| 6 | 4s | 3.863377 | .15409978 |
| 7 | 5s | 2.093680 | .05507159 |
| 8 | 3s | 32.594972 | -.00062894 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.598680 | < R2 > | 2.928016 | < 1/R > | .844580 | < 1/R**2 > | 4.109976 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080467 | .42997804 |
| 2 | 3p | 7.049598 | .50735622 |
| 3 | 4p | 5.663778 | .16632754 |
| 4 | 5p | 4.171889 | .00815642 |
| 5 | 2p | 26.884361 | .00119180 |
| 6 | 3p | 27.550767 | .00066045 |
| 7 | 4p | 1.785606 | .00041574 |
| 8 | 5p | 47.393518 | -.00002719 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440592 | < R2 > | .241497 | < 1/R > | 2.956642 | < 1/R**2 > | 12.218238 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999696 | .36723239 |
| 2 | 2s | 6.340759 | -.76537069 |
| 3 | 3s | 5.384240 | -.16480456 |
| 4 | 4s | 25.535367 | .00217636 |
| 5 | 2s | 5.215239 | -.19276720 |
| 6 | 3s | 16.717191 | .00652274 |
| 7 | 4s | 3.704628 | -.00345462 |
| 8 | 5s | 54.195016 | .00003555 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475067 | < R2 > | .267617 | < 1/R > | 3.077445 | < 1/R**2 > | 38.997667 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554461 | 1.01449690 |
| 2 | 2s | 21.755514 | -.02193134 |
| 3 | 3s | 10.718419 | .02053852 |
| 4 | 4s | 64.109232 | -.00032701 |
| 5 | 4s | 11.376389 | .00171291 |
| 6 | 5s | 84.436520 | .00010254 |
| 7 | 5s | 13.172349 | -.00939040 |
| 8 | 2s | 191.000850 | .00000087 |
| 9 | 3s | 1.930484 | -.00011783 |
| 10 | 2s | 1.510212 | .00012013 |
| 11 | 3s | 166.904317 | -.00000060 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567235 | < 1/R**2 > | 488.844337 |
Total Energy= -396.46960251 a.u.
Kinetic Energy= 396.47171472 a.u.
Potential Energy= -792.94131724 a.u.
Virial Ratio = -1.99999467