(2p 3 ) 4 S Z=15 P 8+
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 | 14.628500 | -0.290060 | 0.956980 |
| 2 | 1s | 24.958200 | -0.002550 | 0.024150 |
| 3 | 2s | 6.711470 | 0.147400 | 0.004700 |
| 4 | 2s | 12.553100 | -0.153490 | 0.025240 |
| 5 | 2s | 5.597660 | 0.994040 | -0.002380 |
| ORB.ENERGY,a.u. | -14.929880 | -89.622800 | |
| NORM | 1.000001 | 1.000012 | < R > | 0.477851 | 0.103378 | < R2 > | 0.268307 | 0.014341 | < 1/R > | 3.059697 | 14.611266 | < 1/R**2 > | 38.145239 | 430.352356 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.037810 | 0.527140 |
| 2 | 2p | 9.619150 | 0.105140 |
| 3 | 2p | 5.000000 | 0.385460 |
| 4 | 2p | 19.492100 | 0.003200 |
| ORB.ENERGY,a.u. | -13.750030 |
| NORM | 0.997038 | < R > | 0.425076 | < R2 > | 0.221244 | < 1/R > | 2.985750 | < 1/R**2 > | 12.240209 |
Total Energy= -305.26807673 a.u.
Kinetic Energy= 304.49570521 a.u.
Potential Energy= -609.76378194 a.u.
Virial Ratio = -2.00253656