(2p 2 ) 3 P Z=15 P 9+
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 | 14.643400 | -0.295120 | 0.960220 |
| 2 | 1s | 25.246400 | -0.003410 | 0.022100 |
| 3 | 2s | 5.901370 | 1.155370 | 0.000480 |
| 4 | 2s | 12.485800 | -0.171260 | 0.025030 |
| ORB.ENERGY,a.u. | -16.667050 | -92.237370 | |
| NORM | 1.000001 | 1.000005 | < R > | 0.466780 | 0.103185 | < R2 > | 0.255436 | 0.014275 | < 1/R > | 3.136674 | 14.628490 | < 1/R**2 > | 39.943475 | 431.130205 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.522490 | 0.394520 |
| 2 | 2p | 10.415900 | 0.065440 |
| 3 | 2p | 5.526210 | 0.553910 |
| 4 | 2p | 20.781700 | 0.002250 |
| ORB.ENERGY,a.u. | -15.638860 |
| NORM | 1.000002 | < R > | 0.409194 | < R2 > | 0.203345 | < 1/R > | 3.101495 | < 1/R**2 > | 13.079949 |
Total Energy= -291.69635968 a.u.
Kinetic Energy= 291.69452356 a.u.
Potential Energy= -583.39088323 a.u.
Virial Ratio = -2.00000629