(3p 2 ) 3 P Z=14 Si 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 | 19.501700 | 0.377006 | 0.064222 | 0.023528 |
| 2 | 1s | 11.753900 | 0.454461 | -0.472631 | -0.136207 |
| 3 | 2s | 16.966400 | 0.200676 | 0.055383 | 0.019663 |
| 4 | 2s | 6.369300 | 0.001490 | 0.233799 | 0.074362 |
| 5 | 2s | 4.574800 | 0.001201 | 0.781919 | 0.122580 |
| 6 | 2s | 3.371200 | -0.000454 | 0.096627 | 0.206180 |
| 7 | 3s | 36.576400 | -0.000507 | 0.000257 | 0.000048 |
| 8 | 3s | 2.499600 | 0.000103 | -0.001832 | -0.319063 |
| 9 | 3s | 1.662700 | -0.000053 | 0.000879 | -0.562578 |
| 10 | 3s | 1.181200 | 0.000013 | -0.000033 | -0.280471 |
| ORB.ENERGY,a.u. | -68.812456 | -6.156538 | -0.539842 | |
| NORM | 1.000002 | 0.999999 | 1.000000 | < R > | 0.111431 | 0.562940 | 2.207085 | < R2 > | 0.016701 | 0.377256 | 5.676242 | < 1/R > | 13.581175 | 2.590398 | 0.603230 | < 1/R**2 > | 372.382637 | 27.691013 | 1.997957 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 15.730400 | 0.015661 | -0.001966 |
| 2 | 2p | 7.292600 | 0.196557 | -0.057175 |
| 3 | 2p | 4.651400 | 0.510448 | -0.068127 |
| 4 | 2p | 3.398300 | 0.303956 | -0.114298 |
| 5 | 3p | 12.078600 | 0.025586 | -0.001976 |
| 6 | 3p | 2.034900 | 0.003153 | 0.263703 |
| 7 | 3p | 1.322100 | 0.000167 | 0.522698 |
| 8 | 3p | 0.914300 | 0.000156 | 0.314467 |
| ORB.ENERGY,a.u. | -4.256054 | -0.297114 |
| NORM | 1.000001 | 0.999999 | < R > | 0.535409 | 2.752213 | < R2 > | 0.359682 | 8.980877 | < 1/R > | 2.456384 | 0.478032 | < 1/R**2 > | 8.520358 | 0.501190 |
Total Energy= -288.85467000 a.u.
Kinetic Energy= 288.85465516 a.u.
Potential Energy= -577.70932516 a.u.
Virial Ratio = -2.00000005