(1s 2 2s 2 2p 5 3p 1 ) 3 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3231.
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 | 4.958437 | .53126738 |
| 2 | 3p | 2.718367 | -1.14687569 |
| 3 | 4p | 7.719066 | -.07819259 |
| 4 | 2p | 12.167073 | .03557112 |
| 5 | 5p | 20.098150 | .00222980 |
| 6 | 4p | 28.761731 | .00015020 |
| 7 | 5p | 2.613325 | .01013661 |
| 8 | 3p | 1.758585 | -.00441743 |
| ORB.ENERGY,a.u. | -3.550700 | ||
| NORM | 1.000000 | < R > | 1.366538 | < R2 > | 2.138872 | < 1/R > | .992008 | < 1/R**2 > | 2.145653 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.220994 | 1.21620879 |
| 2 | 3p | 6.011333 | -.30628157 |
| 3 | 2p | 11.779710 | .08596820 |
| 4 | 4p | 14.221583 | .01270439 |
| 5 | 5p | 3.348875 | .00127965 |
| 6 | 5p | 38.621407 | -.00011661 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .421577 | < R2 > | .219216 | < 1/R > | 3.062888 | < 1/R**2 > | 12.996337 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.898356 | .38049057 |
| 2 | 2s | 6.643771 | -.83656979 |
| 3 | 3s | 5.955913 | -.30328485 |
| 4 | 4s | 17.956143 | .00466013 |
| 5 | 3s | 19.222844 | .00702573 |
| 6 | 5s | 34.576558 | .00046453 |
| 7 | 5s | 5.078265 | -.00791549 |
| 8 | 4s | 3.810466 | .00361170 |
| 9 | 3s | 2.640743 | -.00106354 |
| 10 | 2s | 73.878774 | .00001099 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463887 | < R2 > | .254182 | < 1/R > | 3.151700 | < 1/R**2 > | 40.749349 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.176506 | .92293794 |
| 2 | 1s | 22.283052 | .07327935 |
| 3 | 2s | 9.545348 | .02048085 |
| 4 | 3s | 11.844459 | -.02085618 |
| 5 | 4s | 14.588645 | .01063817 |
| 6 | 5s | 38.401367 | .00072091 |
| 7 | 4s | 85.635332 | -.00003788 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097030 | < R2 > | .012647 | < 1/R > | 15.578521 | < 1/R**2 > | 489.393315 |
Total Energy= -380.80732183 a.u.
Kinetic Energy= 380.83256098 a.u.
Potential Energy= -761.63988281 a.u.
Virial Ratio = -1.99993373