(2p 5 ) 2 P Z=15 P 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2s - electron | 1s - electron | |
| 1 | 1s | 14.824900 | -0.269460 | 0.938300 |
| 2 | 1s | 24.530000 | -0.003040 | 0.023880 |
| 3 | 2s | 6.391080 | 0.373490 | 0.004290 |
| 4 | 2s | 12.986500 | -0.133100 | 0.047760 |
| 5 | 2s | 4.972140 | 0.746860 | -0.001400 |
| ORB.ENERGY,a.u. | -11.731060 | -84.957640 | |
| NORM | 1.000000 | 1.000001 | < R > | 0.501116 | 0.103671 | < R2 > | 0.296835 | 0.014442 | < 1/R > | 2.912810 | 14.585175 | < 1/R**2 > | 34.819863 | 429.155542 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.229640 | 0.599370 |
| 2 | 2p | 8.705930 | 0.197580 |
| 3 | 2p | 4.245180 | 0.234520 |
| 4 | 2p | 18.256500 | 0.004230 |
| ORB.ENERGY,a.u. | -9.840170 |
| NORM | 0.999989 | < R > | 0.458964 | < R2 > | 0.260142 | < 1/R > | 2.819019 | < 1/R**2 > | 11.039318 |
Total Energy= -326.31587349 a.u.
Kinetic Energy= 326.31315225 a.u.
Potential Energy= -652.62902575 a.u.
Virial Ratio = -2.00000834