(2p 6 ) 1 S Z=16 S 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 | 15.775100 | -0.268550 | 0.931820 |
| 2 | 1s | 24.560600 | -0.003660 | 0.031740 |
| 3 | 2s | 7.161620 | 0.309460 | 0.003990 |
| 4 | 2s | 13.829000 | -0.132720 | 0.045960 |
| 5 | 2s | 5.275620 | 0.813910 | -0.000710 |
| ORB.ENERGY,a.u. | -12.682160 | -95.904590 | |
| NORM | 1.000006 | 0.999999 | < R > | 0.472949 | 0.097122 | < R2 > | 0.264819 | 0.012677 | < 1/R > | 3.089242 | 15.569576 | < 1/R**2 > | 39.256349 | 488.963839 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.512110 | 0.549180 |
| 2 | 2p | 9.185370 | 0.214730 |
| 3 | 2p | 4.459180 | 0.271160 |
| 4 | 2p | 19.418400 | 0.004280 |
| ORB.ENERGY,a.u. | -10.393240 |
| NORM | 1.000007 | < R > | 0.435808 | < R2 > | 0.235343 | < 1/R > | 2.980017 | < 1/R**2 > | 12.382959 |
Total Energy= -387.56499469 a.u.
Kinetic Energy= 387.56608978 a.u.
Potential Energy= -775.13108446 a.u.
Virial Ratio = -1.99999717