(1s 2 3d 1 ) 2 D Be +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 3d- electron | |
| 1 | 3d | .667498 | 1.00464842 |
| 2 | 3d | 4.031221 | .00043212 |
| 3 | 4d | .975138 | -.00477887 |
| ORB.ENERGY,a.u. | -.222300 | ||
| NORM | 1.000000 | < R > | 5.246696 | < R2 > | 31.463970 | < 1/R > | .222425 | < 1/R**2 > | .059410 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 3.253936 | .75169700 |
| 2 | 1s | 5.882681 | .20563386 |
| 3 | 2s | 5.124011 | .06536899 |
| 4 | 3s | 3.372249 | -.01106236 |
| 5 | 4s | 6.508743 | .00793659 |
| 6 | 5s | 20.442997 | -.00020973 |
| 7 | 3s | 20.755804 | -.00011120 |
| ORB.ENERGY,a.u. | -5.333600 |
| NORM | 1.000000 | < R > | .414152 | < R2 > | .231849 | < 1/R > | 3.687411 | < 1/R**2 > | 27.824141 |
Total Energy= -13.83528541 a.u.
Kinetic Energy= 13.83359543 a.u.
Potential Energy= -27.66888084 a.u.
Virial Ratio = -2.00012216