(3p 6 ) 1 S Z=18 Ar 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 | 25.570800 | 0.316405 | 0.079148 | 0.035512 |
| 2 | 1s | 15.626200 | 0.542760 | -0.507823 | -0.181267 |
| 3 | 2s | 22.399400 | 0.167691 | 0.059900 | 0.026500 |
| 4 | 2s | 10.530000 | 0.000408 | -0.026389 | 0.006280 |
| 5 | 2s | 7.053400 | 0.002431 | 0.832638 | 0.111836 |
| 6 | 2s | 5.412000 | -0.000861 | 0.295522 | 0.385604 |
| 7 | 3s | 46.705200 | -0.000422 | 0.000217 | 0.000070 |
| 8 | 3s | 3.798200 | 0.000066 | 0.002203 | -0.376901 |
| 9 | 3s | 2.549500 | -0.000061 | 0.001423 | -0.593561 |
| 10 | 3s | 1.796500 | 0.000009 | 0.000186 | -0.229971 |
| ORB.ENERGY,a.u. | -118.610349 | -12.322152 | -1.277352 | |
| NORM | 1.000000 | 0.999998 | 1.000000 | < R > | 0.086104 | 0.412279 | 1.422172 | < R2 > | 0.009960 | 0.201226 | 2.350428 | < 1/R > | 17.553216 | 3.555318 | 0.961985 | < 1/R**2 > | 621.124880 | 51.979616 | 5.414483 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 26.635800 | 0.002436 | 0.001854 |
| 2 | 2p | 12.733700 | -0.114774 | -0.042064 |
| 3 | 2p | 7.304100 | -0.503175 | -0.095603 |
| 4 | 2p | 5.335300 | -0.427033 | -0.194233 |
| 5 | 3p | 20.776500 | 0.009669 | 0.005891 |
| 6 | 3p | 3.317100 | -0.004825 | 0.366141 |
| 7 | 3p | 2.094700 | 0.000231 | 0.526490 |
| 8 | 3p | 1.378000 | -0.000098 | 0.249866 |
| ORB.ENERGY,a.u. | -9.571464 | -0.591016 |
| NORM | 1.000000 | 0.999999 | < R > | 0.375330 | 1.662953 | < R2 > | 0.174342 | 3.310792 | < 1/R > | 3.449992 | 0.814072 | < 1/R**2 > | 16.525621 | 1.473616 |
Total Energy= -526.96041668 a.u.
Kinetic Energy= 526.81741325 a.u.
Potential Energy= -1053.77782993 a.u.
Virial Ratio = -2.00027145