(2p 2 ) 3 P Z=16 S 10+
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 | 15.629000 | -0.300720 | 0.963520 |
| 2 | 1s | 26.953400 | -0.002590 | 0.020920 |
| 3 | 2s | 6.387610 | 1.165790 | 0.000380 |
| 4 | 2s | 13.206600 | -0.180430 | 0.022370 |
| ORB.ENERGY,a.u. | -19.696900 | -106.240900 | |
| NORM | 0.999997 | 0.999990 | < R > | 0.432995 | 0.096555 | < R2 > | 0.219701 | 0.012496 | < 1/R > | 3.386792 | 15.626752 | < 1/R**2 > | 46.541060 | 491.775601 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.020730 | 0.370310 |
| 2 | 2p | 11.044600 | 0.067180 |
| 3 | 2p | 6.043300 | 0.575180 |
| 4 | 2p | 22.297700 | 0.002180 |
| ORB.ENERGY,a.u. | -18.584060 |
| NORM | 0.999996 | < R > | 0.378001 | < R2 > | 0.173359 | < 1/R > | 3.353411 | < 1/R**2 > | 15.268165 |
Total Energy= -334.92637707 a.u.
Kinetic Energy= 334.93142873 a.u.
Potential Energy= -669.85780580 a.u.
Virial Ratio = -1.99998492