(1s 2 2s 2 2p 5 3p 1 ) 3 D P 5+
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 | 4.521561 | .49453458 |
| 2 | 3p | 2.393003 | -1.12263344 |
| 3 | 4p | 6.989057 | -.07868046 |
| 4 | 2p | 11.038066 | .03837867 |
| 5 | 5p | 18.356324 | .00199838 |
| 6 | 5p | 1.465557 | -.00032015 |
| 7 | 3p | 34.798610 | -.00001608 |
| ORB.ENERGY,a.u. | -2.684300 | ||
| NORM | 1.000000 | < R > | 1.547352 | < R2 > | 2.741298 | < 1/R > | .871739 | < 1/R**2 > | 1.666790 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.716589 | 1.23655772 |
| 2 | 3p | 5.439895 | -.33408781 |
| 3 | 2p | 10.938601 | .09161383 |
| 4 | 4p | 13.154105 | .01568754 |
| 5 | 3p | 47.502808 | .00002501 |
| 6 | 5p | 2.969680 | .00136375 |
| ORB.ENERGY,a.u. | -8.808600 | ||
| NORM | 1.000000 | < R > | .460967 | < R2 > | .262853 | < 1/R > | 2.810445 | < 1/R**2 > | 10.983002 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.147232 | .37103515 |
| 2 | 2s | 6.138144 | -.83282777 |
| 3 | 3s | 5.422733 | -.30258885 |
| 4 | 4s | 18.156912 | .00411319 |
| 5 | 3s | 17.283594 | .00695705 |
| 6 | 5s | 35.939708 | .00046338 |
| 7 | 5s | 4.739670 | -.00502130 |
| ORB.ENERGY,a.u. | -10.202000 | ||
| NORM | 1.000000 | < R > | .502666 | < R2 > | .298898 | < 1/R > | 2.904459 | < 1/R**2 > | 34.642554 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.202945 | .92358119 |
| 2 | 1s | 21.025614 | .07268223 |
| 3 | 2s | 8.672730 | .02080485 |
| 4 | 3s | 10.773045 | -.02097913 |
| 5 | 4s | 13.441196 | .01071781 |
| 6 | 5s | 35.740258 | .00073592 |
| 7 | 4s | 78.225992 | -.00004513 |
| ORB.ENERGY,a.u. | -82.286000 |
| NORM | 1.000000 | < R > | .103690 | < R2 > | .014448 | < 1/R > | 14.583519 | < 1/R**2 > | 429.058552 |
Total Energy= -328.97761006 a.u.
Kinetic Energy= 328.99902678 a.u.
Potential Energy= -657.97663684 a.u.
Virial Ratio = -1.99993490