(3d 3 4s 2 ) 4 F Z=23 V 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 | 4s - electron | |
| 1 | 1s | 23.726500 | 0.934724 | -0.278303 | -0.100645 | 0.022861 |
| 2 | 2s | 20.291500 | 0.071260 | -0.173527 | -0.072332 | 0.016726 |
| 3 | 2s | 9.480200 | 0.001198 | 1.022901 | 0.435733 | -0.100913 |
| 4 | 3s | 29.149900 | 0.009527 | -0.001124 | -0.001135 | 0.000256 |
| 5 | 3s | 6.946300 | 0.000121 | 0.080937 | 0.102976 | -0.028627 |
| 6 | 3s | 4.912700 | -0.000187 | -0.008467 | -0.611858 | 0.172058 |
| 7 | 3s | 3.325700 | 0.000044 | 0.003140 | -0.599875 | 0.147853 |
| 8 | 4s | 11.284400 | -0.000270 | 0.065688 | 0.090418 | -0.023449 |
| 9 | 4s | 1.954900 | -0.000015 | -0.000372 | -0.007592 | -0.291512 |
| 10 | 4s | 1.272100 | 0.000011 | 0.000230 | 0.002016 | -0.534471 |
| 11 | 4s | 0.865600 | -0.000004 | -0.000078 | -0.000520 | -0.295890 |
| ORB.ENERGY,a.u. | -201.502829 | -23.874650 | -3.183183 | -0.230578 |
| NORM | 1.000000 | 1.000000 | 1.000001 | 1.000000 | < R > | 0.067000 | 0.308744 | 0.955587 | 3.626289 | < R2 > | 0.006023 | 0.112497 | 1.050953 | 15.232271 | < 1/R > | 22.530104 | 4.770639 | 1.456687 | 0.350652 | < 1/R**2 > | 1021.908498 | 93.265232 | 12.761162 | 0.738414 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 35.808600 | 0.000832 | 0.000208 |
| 2 | 2p | 14.183200 | 0.330153 | 0.070957 |
| 3 | 2p | 7.436600 | 0.429318 | 0.488333 |
| 4 | 2p | 3.297100 | 0.004908 | -0.867911 |
| 5 | 3p | 11.372100 | 0.290389 | 0.013393 |
| 6 | 3p | 2.750000 | -0.000823 | -0.348957 |
| 7 | 3p | 1.723500 | 0.000157 | -0.025660 |
| ORB.ENERGY,a.u. | -20.022490 | -2.019223 | |
| NORM | 1.000001 | 0.999999 | < R > | 0.274032 | 1.025156 | < R2 > | 0.092273 | 1.235617 | < 1/R > | 4.684847 | 1.325481 | < 1/R**2 > | 30.168690 | 3.847801 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3d- electron | |
| 1 | 3d | 10.964000 | 0.017413 |
| 2 | 3d | 5.505700 | 0.198643 |
| 3 | 3d | 3.311400 | 0.404320 |
| 4 | 3d | 2.009400 | 0.399309 |
| 5 | 3d | 1.263700 | 0.137710 |
| ORB.ENERGY,a.u. | -0.509619 |
| NORM | 1.000002 | < R > | 1.323235 | < R2 > | 2.247769 | < 1/R > | 0.998469 | < 1/R**2 > | 1.361091 |
Total Energy= -943.20706307 a.u.
Kinetic Energy= 942.88413006 a.u.
Potential Energy= -1886.09119313 a.u.
Virial Ratio = -2.00034249