(3s 2 ) 1 S Z=12 Mg 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 | 17.024100 | 0.352464 | 0.059265 | 0.016053 |
| 2 | 1s | 10.072700 | 0.481225 | -0.447481 | -0.096426 |
| 3 | 2s | 14.675100 | 0.198592 | 0.055907 | 0.014785 |
| 4 | 2s | 5.151400 | 0.002259 | 0.355163 | 0.077390 |
| 5 | 2s | 3.487000 | 0.000556 | 0.696633 | 0.110979 |
| 6 | 2s | 2.524900 | -0.000136 | 0.058440 | 0.082870 |
| 7 | 3s | 29.901800 | -0.000669 | 0.000283 | 0.000010 |
| 8 | 3s | 1.756800 | 0.000056 | -0.001173 | -0.232777 |
| 9 | 3s | 1.165900 | -0.000033 | 0.000277 | -0.494745 |
| 10 | 3s | 0.824400 | 0.000011 | -0.000059 | -0.378869 |
| ORB.ENERGY,a.u. | -49.031735 | -3.767721 | -0.253052 |
| NORM | 1.000000 | 0.999998 | 0.999999 | < R > | 0.130594 | 0.690334 | 3.252936 | < R2 > | 0.022956 | 0.571083 | 12.418446 | < 1/R > | 11.597954 | 2.107818 | 0.399388 | < 1/R**2 > | 271.847499 | 18.382399 | 0.788558 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 14.902100 | 0.004178 |
| 2 | 2p | 6.807600 | 0.175692 |
| 3 | 2p | 4.142600 | 0.420054 |
| 4 | 2p | 2.715200 | 0.456246 |
| 5 | 2p | 1.462300 | 0.012155 |
| ORB.ENERGY,a.u. | -2.282225 |
| NORM | 1.000002 | < R > | 0.684999 | < R2 > | 0.597696 | < 1/R > | 1.951695 | < 1/R**2 > | 5.469840 |
Total Energy= -199.61464469 a.u.
Kinetic Energy= 199.61483126 a.u.
Potential Energy= -399.22947595 a.u.
Virial Ratio = -1.99999907