(1s 2 2s 2 2p 2 3p 1 ) 4 D O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4231.
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 | 3p- electron | |
| 1 | 2p | 2.050267 | .28309279 |
| 2 | 2p | 5.289408 | .03899541 |
| 3 | 4p | 6.232928 | .01354355 |
| 4 | 5p | 3.463041 | -.02901672 |
| 5 | 4p | .844247 | -.11803383 |
| 6 | 3p | .932120 | -.94918243 |
| ORB.ENERGY,a.u. | -.340600 | ||
| NORM | 1.000000 | < R > | 4.041574 | < R2 > | 18.648300 | < 1/R > | .318355 | < 1/R**2 > | .213227 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.352377 | .79786011 |
| 2 | 2p | 4.068286 | .19751196 |
| 3 | 2p | 9.051020 | .00898562 |
| 4 | 3p | 1.561666 | .05388164 |
| 5 | 4p | 1.086813 | -.05066214 |
| 6 | 5p | 19.017117 | -.00022552 |
| 7 | 5p | 1.192141 | .03979036 |
| ORB.ENERGY,a.u. | -1.667700 | ||
| NORM | 1.000000 | < R > | .987703 | < R2 > | 1.209928 | < 1/R > | 1.316616 | < 1/R**2 > | 2.427037 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.677428 | .31071290 |
| 2 | 2s | 2.920581 | -.84531344 |
| 3 | 3s | 2.483304 | -.26849865 |
| 4 | 4s | 9.597523 | .01893562 |
| 5 | 3s | 11.306630 | .00707025 |
| 6 | 5s | 1.784602 | -.00209594 |
| 7 | 5s | 19.115352 | .00075048 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.037272 | < R2 > | 1.277885 | < 1/R > | 1.384281 | < 1/R**2 > | 7.800779 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339423 | .73691208 |
| 2 | 1s | 10.790471 | .19547493 |
| 3 | 1s | 2.262737 | .00416717 |
| 4 | 2s | 7.731091 | .09951172 |
| 5 | 3s | 8.877945 | -.02278850 |
| 6 | 4s | 15.085453 | .00462562 |
| 7 | 5s | 3.832995 | -.00078171 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198244 | < R2 > | .052906 | < 1/R > | 7.649775 | < 1/R**2 > | 118.556882 |
Total Energy= -73.42738903 a.u.
Kinetic Energy= 73.44077074 a.u.
Potential Energy= -146.86815977 a.u.
Virial Ratio = -1.99981779