(1s 2 2s 2 2p 4 4p 1 ) 2 D S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2241.
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 | 4p- electron | |
| 1 | 2p | 7.806225 | .18811118 |
| 2 | 3p | 1.740803 | 2.22990563 |
| 3 | 4p | 3.219798 | -1.65726125 |
| 4 | 5p | 5.758176 | -.17466087 |
| 5 | 3p | 15.812370 | -.00209530 |
| 6 | 5p | 1.646893 | -.25236008 |
| 7 | 4p | 1.254080 | .09825027 |
| 8 | 3p | .811751 | -.01068408 |
| 9 | 4p | 32.191051 | -.00006011 |
| ORB.ENERGY,a.u. | -2.315500 | ||
| NORM | .999999 | < R > | 2.484734 | < R2 > | 6.980763 | < 1/R > | .565612 | < 1/R**2 > | .918288 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.567150 | 1.15463874 |
| 2 | 3p | 6.344921 | -.23068530 |
| 3 | 2p | 12.122286 | .07334090 |
| 4 | 4p | 14.270997 | .01231816 |
| 5 | 5p | 2.302004 | .00147702 |
| 6 | 5p | 39.688440 | -.00013021 |
| 7 | 4p | 4.512556 | -.00263233 |
| ORB.ENERGY,a.u. | -13.306000 | ||
| NORM | 1.000000 | < R > | .404822 | < R2 > | .200709 | < 1/R > | 3.165321 | < 1/R**2 > | 13.769625 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.785142 | .39519957 |
| 2 | 2s | 6.763393 | -.85086194 |
| 3 | 3s | 6.227304 | -.29856207 |
| 4 | 4s | 17.084737 | .00653883 |
| 5 | 3s | 19.136571 | .00841847 |
| 6 | 5s | 33.811085 | .00051585 |
| 7 | 5s | 5.284562 | -.00504443 |
| 8 | 4s | 3.763488 | .00203451 |
| 9 | 2s | 68.383254 | .00001661 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .452841 | < R2 > | .241424 | < 1/R > | 3.230583 | < 1/R**2 > | 42.653950 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.163675 | .91847594 |
| 2 | 1s | 22.042339 | .07817176 |
| 3 | 2s | 9.726497 | .01981451 |
| 4 | 3s | 11.836674 | -.01991831 |
| 5 | 4s | 14.317746 | .00908124 |
| 6 | 5s | 38.996560 | .00077331 |
| 7 | 4s | 89.939292 | -.00003017 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096891 | < R2 > | .012603 | < 1/R > | 15.592534 | < 1/R**2 > | 490.072388 |
Total Energy= -367.58200874 a.u.
Kinetic Energy= 367.57584626 a.u.
Potential Energy= -735.15785500 a.u.
Virial Ratio = -2.00001677