(3p 4 ) 3 P Z=16 S 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)
Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)
www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml
| j | S nl j (α j ,r) | C j | |||
| nl j | α j | 1s - electron | 2s - electron | 3s - electron | |
| 1 | 1s | 22.294900 | 0.367468 | 0.070509 | 0.028833 |
| 2 | 1s | 13.566600 | 0.471254 | -0.492518 | -0.160596 |
| 3 | 2s | 19.496900 | 0.192030 | 0.056472 | 0.022476 |
| 4 | 2s | 7.514500 | 0.000539 | 0.114779 | 0.056607 |
| 5 | 2s | 5.722200 | 0.002074 | 0.846899 | 0.107272 |
| 6 | 2s | 4.226400 | -0.000864 | 0.150553 | 0.326955 |
| 7 | 3s | 42.178700 | -0.000442 | 0.000233 | 0.000067 |
| 8 | 3s | 3.308800 | 0.000163 | -0.002483 | -0.337632 |
| 9 | 3s | 2.170700 | -0.000073 | 0.001580 | -0.602710 |
| 10 | 3s | 1.514000 | 0.000014 | 0.000045 | -0.272978 |
| ORB.ENERGY,a.u. | -92.004449 | -9.004288 | -0.879527 | |
| NORM | 1.000001 | 1.000000 | 0.999998 | < R > | 0.097151 | 0.475772 | 1.720718 | < R2 > | 0.012686 | 0.268530 | 3.443193 | < 1/R > | 15.566462 | 3.073196 | 0.786101 | < 1/R**2 > | 488.806872 | 38.899438 | 3.534564 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 22.641400 | -0.000466 | 0.001263 |
| 2 | 2p | 10.419700 | 0.141231 | -0.047039 |
| 3 | 2p | 6.116000 | 0.501894 | -0.090305 |
| 4 | 2p | 4.415600 | 0.403324 | -0.159888 |
| 5 | 3p | 17.344800 | -0.006509 | 0.005017 |
| 6 | 3p | 2.649600 | 0.004375 | 0.341230 |
| 7 | 3p | 1.697500 | 0.000225 | 0.519259 |
| 8 | 3p | 1.147700 | 0.000315 | 0.262504 |
| ORB.ENERGY,a.u. | -6.682508 | -0.437368 |
| NORM | 1.000000 | 1.000001 | < R > | 0.441042 | 2.060720 | < R2 > | 0.242088 | 5.065196 | < 1/R > | 2.954449 | 0.650667 | < 1/R**2 > | 12.202770 | 0.941916 |
Total Energy= -397.50507222 a.u.
Kinetic Energy= 397.50500553 a.u.
Potential Energy= -795.01007776 a.u.
Virial Ratio = -2.00000017