(2p 5 ) 2 P Z=11 Na 2+
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 | 10.849700 | -0.230760 | 0.910800 |
| 2 | 1s | 17.571400 | -0.008280 | 0.035460 |
| 3 | 2s | 4.377990 | 0.488730 | 0.005090 |
| 4 | 2s | 9.784880 | -0.111880 | 0.066750 |
| 5 | 2s | 3.008150 | 0.614580 | -0.001160 |
| ORB.ENERGY,a.u. | -3.930510 | -41.862840 | |
| NORM | 1.000012 | 1.000016 | < R > | 0.752954 | 0.142773 | < R2 > | 0.677976 | 0.027437 | < 1/R > | 1.927169 | 10.611234 | < 1/R**2 > | 15.317820 | 227.663608 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.081290 | 0.610330 |
| 2 | 2p | 5.503870 | 0.279830 |
| 3 | 2p | 2.216040 | 0.159780 |
| 4 | 2p | 11.540800 | 0.010420 |
| ORB.ENERGY,a.u. | -2.744250 |
| NORM | 1.000017 | < R > | 0.738515 | < R2 > | 0.688985 | < 1/R > | 1.797150 | < 1/R**2 > | 4.610775 |
Total Energy= -159.99900115 a.u.
Kinetic Energy= 159.99805817 a.u.
Potential Energy= -319.99705932 a.u.
Virial Ratio = -2.00000589