(2p 4 ) 3 P Z=15 P 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 | 14.744900 | -0.276880 | 0.947190 |
| 2 | 1s | 24.884600 | -0.003810 | 0.023150 |
| 3 | 2s | 6.922990 | 0.183900 | 0.003990 |
| 4 | 2s | 12.852100 | -0.145030 | 0.037880 |
| 5 | 2s | 5.340500 | 0.946350 | -0.001220 |
| ORB.ENERGY,a.u. | -13.290840 | -87.212270 | |
| NORM | 0.999987 | 0.999994 | < R > | 0.489246 | 0.103535 | < R2 > | 0.282044 | 0.014395 | < 1/R > | 2.985429 | 14.596941 | < 1/R**2 > | 36.452408 | 429.697105 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.528850 | 0.581300 |
| 2 | 2p | 9.036690 | 0.165490 |
| 3 | 2p | 4.686800 | 0.278510 |
| 4 | 2p | 20.182300 | 0.002890 |
| ORB.ENERGY,a.u. | -11.678130 |
| NORM | 1.000018 | < R > | 0.440655 | < R2 > | 0.238218 | < 1/R > | 2.914531 | < 1/R**2 > | 11.705401 |
Total Energy= -316.68722129 a.u.
Kinetic Energy= 316.68636993 a.u.
Potential Energy= -633.37359122 a.u.
Virial Ratio = -2.00000269