(1s 2 2s 1 3s 1 ) 1 S B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1030.
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 | 3s- electron | |
| 1 | 1s | 4.274239 | .03893922 |
| 2 | 2s | 1.144990 | -.30403585 |
| 3 | 3s | .781015 | 1.38602603 |
| 4 | 4s | 2.058527 | -.11369850 |
| 5 | 5s | 4.693694 | -.00978807 |
| 6 | 4s | 9.834937 | .00052599 |
| 7 | 5s | .868536 | -.16665102 |
| ORB.ENERGY,a.u. | -.319580 | ||
| NORM | 1.000000 | < R > | 4.822502 | < R2 > | 25.570078 | < 1/R > | .233604 | < 1/R**2 > | .103687 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.741709 | .26706264 |
| 2 | 2s | 1.773651 | -.29789715 |
| 3 | 3s | 2.097577 | -.89236197 |
| 4 | 4s | .986906 | .17949666 |
| 5 | 5s | 2.912321 | .10612135 |
| 6 | 4s | 7.479193 | .00623799 |
| 7 | 3s | 6.413515 | .00473148 |
| 8 | 5s | .839351 | .01517685 |
| ORB.ENERGY,a.u. | -.542150 | ||
| NORM | 1.000000 | < R > | 1.586484 | < R2 > | 3.166529 | < 1/R > | .910886 | < 1/R**2 > | 3.318678 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.317898 | .88583892 |
| 2 | 1s | 7.277142 | .12639802 |
| 3 | 2s | 3.255660 | .01862790 |
| 4 | 3s | 5.294522 | -.02396436 |
| 5 | 4s | 8.921967 | .00590363 |
| 6 | 5s | 4.962219 | -.00615748 |
| 7 | 5s | 1.741324 | .00049803 |
| 8 | 5s | 30.910585 | -.00006189 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325321 | < R2 > | .142800 | < 1/R > | 4.679577 | < 1/R**2 > | 44.616636 |
Total Energy= -23.69874684 a.u.
Kinetic Energy= 23.69551657 a.u.
Potential Energy= -47.39426341 a.u.
Virial Ratio = -2.00013632