(1s 2 2s 2 3d 1 ) 2 D S 11+
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 | 4.075181 | .96117036 |
| 2 | 3d | 6.444842 | .06681970 |
| 3 | 4d | 7.624909 | -.02132625 |
| 4 | 5d | 23.899884 | -.00036238 |
| 5 | 4d | 3.426320 | .00170958 |
| ORB.ENERGY,a.u. | -8.193500 | ||
| NORM | 1.000000 | < R > | .844327 | < R2 > | .818428 | < 1/R > | 1.390327 | < 1/R**2 > | 2.339284 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.430559 | .40059191 |
| 2 | 2s | 6.514532 | -.80931885 |
| 3 | 3s | 8.523172 | -.28629858 |
| 4 | 5s | 16.093390 | -.01581944 |
| 5 | 4s | 32.230002 | .00185370 |
| 6 | 5s | 48.489624 | -.00025089 |
| 7 | 5s | 5.065497 | .00024627 |
| ORB.ENERGY,a.u. | -22.414000 | ||
| NORM | 1.000000 | < R > | .417154 | < R2 > | .203404 | < 1/R > | 3.526022 | < 1/R**2 > | 50.109556 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.144465 | .93480072 |
| 2 | 1s | 23.991632 | .06388890 |
| 3 | 2s | 16.534659 | .01967158 |
| 4 | 3s | 17.972326 | -.01699210 |
| 5 | 5s | 35.426978 | .00082777 |
| 6 | 4s | 77.284315 | -.00007454 |
| ORB.ENERGY,a.u. | -111.110000 |
| NORM | 1.000000 | < R > | .096145 | < R2 > | .012369 | < 1/R > | 15.670453 | < 1/R**2 > | 493.889035 |
Total Energy= -303.88077848 a.u.
Kinetic Energy= 303.87038559 a.u.
Potential Energy= -607.75116407 a.u.
Virial Ratio = -2.00003420