(1s 2 2s 1 4s 1 ) 1 S B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1040.
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 | 4.318157 | .03369448 |
| 2 | 2s | .634651 | -1.09547854 |
| 3 | 3s | .688251 | 2.52817050 |
| 4 | 4s | .576439 | -2.08212050 |
| 5 | 5s | 1.335764 | .15545979 |
| 6 | 4s | 2.921588 | -.01402354 |
| 7 | 5s | 9.641292 | .00139605 |
| 8 | 4s | 14.220712 | .00024731 |
| ORB.ENERGY,a.u. | -.159650 | ||
| NORM | 1.000003 | < R > | 9.432515 | < R2 > | 99.444357 | < 1/R > | .132512 | < 1/R**2 > | .058038 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.212522 | .30636982 |
| 2 | 2s | 1.822513 | -.83599778 |
| 3 | 3s | 1.917170 | -.35896332 |
| 4 | 4s | 2.664416 | .03902155 |
| 5 | 3s | 4.046137 | .07460654 |
| 6 | 5s | .621645 | -.09592430 |
| 7 | 4s | .986654 | .06479161 |
| 8 | 3s | 5.515693 | .01840532 |
| 9 | 4s | 29.988262 | .00004241 |
| 10 | 2s | 23.243944 | .00006041 |
| ORB.ENERGY,a.u. | -.977850 | ||
| NORM | 1.000000 | < R > | 1.642441 | < R2 > | 3.515000 | < 1/R > | .877340 | < 1/R**2 > | 3.081973 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.319435 | .88654767 |
| 2 | 1s | 7.295756 | .12545230 |
| 3 | 2s | 3.574842 | .01737187 |
| 4 | 3s | 5.559128 | -.02296725 |
| 5 | 4s | 9.027243 | .00626551 |
| 6 | 5s | 5.296942 | -.00614069 |
| 7 | 5s | 2.190440 | .00056427 |
| 8 | 5s | 33.347158 | -.00003949 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325238 | < R2 > | .142706 | < 1/R > | 4.680320 | < 1/R**2 > | 44.627922 |
Total Energy= -23.53805847 a.u.
Kinetic Energy= 23.53562162 a.u.
Potential Energy= -47.07368010 a.u.
Virial Ratio = -2.00010354