(1s 2 2s 2 2p 6 3s 2 3p 3 ) 2 D P 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2231.
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 | 5.229754 | .26996628 |
| 2 | 2p | .935170 | -.61150858 |
| 3 | 3p | 1.685476 | -.34452716 |
| 4 | 2p | 14.072521 | .00700674 |
| 5 | 4p | 8.678030 | -.03205490 |
| 6 | 5p | 3.473153 | -.09032258 |
| 7 | 5p | 42.413940 | -.00002899 |
| ORB.ENERGY,a.u. | -.425600 | ||
| NORM | 1.000000 | < R > | 2.368807 | < R2 > | 6.694350 | < 1/R > | .563058 | < 1/R**2 > | .704667 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.483425 | -.16359317 |
| 2 | 1s | 11.320393 | .13878260 |
| 3 | 2s | 5.104087 | -.21341827 |
| 4 | 3s | 1.835668 | .79617853 |
| 5 | 4s | 3.394631 | .22245000 |
| 6 | 5s | 1.574938 | .09477241 |
| 7 | 3s | 15.799992 | .00399058 |
| 8 | 4s | 50.181408 | -.00004558 |
| 9 | 4s | .631040 | .00033560 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.927793 | < R2 > | 4.324918 | < 1/R > | .696724 | < 1/R**2 > | 2.730739 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.373811 | .42789133 |
| 2 | 3p | 6.499339 | .49525800 |
| 3 | 2p | 20.196889 | .00247096 |
| 4 | 4p | 5.237220 | .18086809 |
| 5 | 5p | 3.994859 | .01289730 |
| 6 | 3p | 37.641116 | .00006796 |
| 7 | 4p | 81.289712 | -.00000180 |
| 8 | 3p | 1.399896 | .00120501 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483548 | < R2 > | .292065 | < 1/R > | 2.705887 | < 1/R**2 > | 10.281934 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.194015 | .35971390 |
| 2 | 2s | 5.434745 | -.77668303 |
| 3 | 3s | 4.853256 | -.17151382 |
| 4 | 4s | 23.755925 | .00226229 |
| 5 | 2s | 6.766650 | -.17605706 |
| 6 | 3s | 15.300046 | .00825617 |
| 7 | 5s | 3.967084 | -.00334170 |
| 8 | 4s | 1.796847 | -.00038833 |
| 9 | 5s | 49.063790 | .00004842 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515612 | < R2 > | .315855 | < 1/R > | 2.831956 | < 1/R**2 > | 33.062175 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570408 | 1.01424307 |
| 2 | 2s | 21.104885 | -.02187329 |
| 3 | 3s | 11.319993 | .01689908 |
| 4 | 4s | 20.141756 | -.00094935 |
| 5 | 5s | 17.671378 | .00323356 |
| 6 | 5s | 62.158772 | -.00003400 |
| 7 | 4s | 12.083596 | -.00659206 |
| 8 | 2s | 54.503807 | .00012829 |
| 9 | 3s | 7.536394 | .00140906 |
| 10 | 5s | 2.180132 | -.00001086 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103804 | < R2 > | .014488 | < 1/R > | 14.573599 | < 1/R**2 > | 428.608588 |
Total Energy= -340.71785177 a.u.
Kinetic Energy= 340.64886169 a.u.
Potential Energy= -681.36671346 a.u.
Virial Ratio = -2.00020253