(1s 2 2s 1 3d 1 ) 1 D O 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | 1.654107 | 1.00340882 |
| 2 | 3d | 4.197871 | .01352538 |
| 3 | 4d | 4.348785 | -.00902577 |
| 4 | 5d | 6.883888 | .00246076 |
| 5 | 4d | 21.696079 | .00001607 |
| 6 | 5d | 1.729688 | -.00651454 |
| ORB.ENERGY,a.u. | -1.383000 | ||
| NORM | 1.000000 | < R > | 2.104730 | < R2 > | 5.069128 | < 1/R > | .555933 | < 1/R**2 > | .373178 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.641859 | .37050878 |
| 2 | 2s | 3.141946 | -.85305664 |
| 3 | 3s | 3.730492 | -.24251726 |
| 4 | 4s | 9.338008 | .03021023 |
| 5 | 3s | 10.045534 | .01078131 |
| 6 | 5s | 6.540002 | -.01774698 |
| 7 | 4s | 2.972179 | -.00734906 |
| 8 | 5s | 11.438114 | -.00891968 |
| 9 | 3s | 1.562928 | .00077728 |
| ORB.ENERGY,a.u. | -4.452800 | ||
| NORM | 1.000000 | < R > | .894996 | < R2 > | .934665 | < 1/R > | 1.620741 | < 1/R**2 > | 10.612204 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.212019 | .88093895 |
| 2 | 1s | 11.093690 | .12457547 |
| 3 | 2s | 4.544351 | .02914920 |
| 4 | 3s | 7.131058 | -.02888183 |
| 5 | 4s | 14.629088 | .00362824 |
| 6 | 5s | 6.296101 | -.00651535 |
| 7 | 5s | 47.687153 | -.00004827 |
| ORB.ENERGY,a.u. | -24.429000 |
| NORM | 1.000000 | < R > | .197158 | < R2 > | .052209 | < 1/R > | 7.677191 | < 1/R**2 > | 119.223300 |
Total Energy= -65.70113499 a.u.
Kinetic Energy= 65.56093719 a.u.
Potential Energy= -131.26207218 a.u.
Virial Ratio = -2.00213844