(2p 6 ) 1 S Z=15 P 5+
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 | 14.738000 | -0.262980 | 0.928800 |
| 2 | 1s | 22.876100 | -0.004450 | 0.035340 |
| 3 | 2s | 6.660550 | 0.333410 | 0.004230 |
| 4 | 2s | 12.940300 | -0.128390 | 0.045350 |
| 5 | 2s | 4.785170 | 0.787910 | -0.000670 |
| ORB.ENERGY,a.u. | -10.252110 | -82.861180 | |
| NORM | 0.999998 | 0.999994 | < R > | 0.513447 | 0.103785 | < R2 > | 0.312719 | 0.014482 | < 1/R > | 2.842033 | 14.575257 | < 1/R**2 > | 33.266092 | 428.686419 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.937580 | 0.585810 |
| 2 | 2p | 8.377810 | 0.231920 |
| 3 | 2p | 3.888980 | 0.220700 |
| 4 | 2p | 17.794400 | 0.005220 |
| ORB.ENERGY,a.u. | -8.166890 |
| NORM | 0.999988 | < R > | 0.478443 | < R2 > | 0.284749 | < 1/R > | 2.726136 | < 1/R**2 > | 10.411997 |
Total Energy= -334.36801586 a.u.
Kinetic Energy= 334.36300904 a.u.
Potential Energy= -668.73102490 a.u.
Virial Ratio = -2.00001497