(2p 5 ) 2 P Z=16 S 7+
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 | 15.865600 | -0.275660 | 0.942700 |
| 2 | 1s | 26.717900 | -0.001830 | 0.019700 |
| 3 | 2s | 6.935830 | 0.330050 | 0.003370 |
| 4 | 2s | 13.780000 | -0.139670 | 0.047710 |
| 5 | 2s | 5.485490 | 0.795660 | -0.001000 |
| ORB.ENERGY,a.u. | -14.312430 | -98.243470 | |
| NORM | 0.999980 | 1.000015 | < R > | 0.462390 | 0.097013 | < R2 > | 0.252352 | 0.012642 | < 1/R > | 3.161099 | 15.580722 | < 1/R**2 > | 40.965086 | 489.522489 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.758870 | 0.596510 |
| 2 | 2p | 9.492830 | 0.184290 |
| 3 | 2p | 4.739870 | 0.248030 |
| 4 | 2p | 19.802400 | 0.003650 |
| ORB.ENERGY,a.u. | -12.244720 |
| NORM | 1.000005 | < R > | 0.419769 | < R2 > | 0.216998 | < 1/R > | 3.072342 | < 1/R**2 > | 13.064175 |
Total Energy= -377.28703077 a.u.
Kinetic Energy= 377.28870148 a.u.
Potential Energy= -754.57573225 a.u.
Virial Ratio = -1.99999557