(2p 1 ) 2 P Z=15 P 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 | 14.541400 | -0.308250 | 0.969920 |
| 2 | 1s | 25.348100 | -0.002320 | 0.022700 |
| 3 | 2s | 6.126090 | 1.193990 | 0.000180 |
| 4 | 2s | 11.965800 | -0.206190 | 0.012650 |
| ORB.ENERGY,a.u. | -18.480820 | -95.003060 | |
| NORM | 1.000002 | 1.000013 | < R > | 0.456192 | 0.102969 | < R2 > | 0.243505 | 0.014203 | < 1/R > | 3.214630 | 14.648456 | < 1/R**2 > | 41.790900 | 432.048376 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.826890 | 0.399560 |
| 2 | 2p | 11.108900 | 0.036140 |
| 3 | 2p | 5.784450 | 0.573800 |
| 4 | 2p | 21.083700 | 0.002520 |
| ORB.ENERGY,a.u. | -17.619730 |
| NORM | 0.999991 | < R > | 0.396557 | < R2 > | 0.190360 | < 1/R > | 3.187346 | < 1/R**2 > | 13.747943 |
Total Energy= -276.09809047 a.u.
Kinetic Energy= 276.09613180 a.u.
Potential Energy= -552.19422227 a.u.
Virial Ratio = -2.00000709