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: http://cdfe.sinp.msu.ru/services/wftables/HF02-18/an13z18.htm
Дата изменения: Fri Jun 29 09:12:34 2007 Дата индексирования: Sat Dec 22 09:01:29 2007 Кодировка: |
(3p 1 ) 2 P Z=18 Ar 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | |||
| nl j | α j | 1s - electron | 2s - electron | 3s - electron | |
| 1 | 1s | 17.839300 | 0.932720 | -0.273070 | 0.097610 |
| 2 | 1s | 27.948500 | 0.028360 | -0.004540 | 0.002780 |
| 3 | 2s | 6.870990 | 0.005760 | 1.037860 | -0.428640 |
| 4 | 2s | 15.998400 | 0.047840 | -0.130620 | 0.056000 |
| 5 | 3s | 3.717960 | 0.003180 | -0.013890 | 0.445260 |
| 6 | 3s | 2.888590 | -0.001370 | 0.004490 | 0.799440 |
| 7 | 3s | 5.499200 | -0.004070 | 0.096500 | -0.234980 |
| ORB.ENERGY,a.u. | -122.055520 | -15.611300 | -3.860460 | |
| NORM | 1.000002 | 1.000004 | 1.000004 | < R > | 0.086074 | 0.409894 | 1.233095 | < R2 > | 0.009951 | 0.198581 | 1.727367 | < 1/R > | 17.557173 | 3.574621 | 1.113980 | < 1/R**2 > | 621.376850 | 52.488570 | 7.342036 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 7.614750 | 0.735990 | -0.279080 |
| 2 | 2p | 13.978700 | 0.055520 | -0.019710 |
| 3 | 3p | 2.913440 | -0.006050 | 0.890220 |
| 4 | 3p | 2.490890 | 0.005530 | 0.202400 |
| 5 | 3p | 6.021310 | 0.269030 | -0.134130 |
| ORB.ENERGY,a.u. | -12.855280 | -3.321270 |
| NORM | 1.000011 | 0.999999 | < R > | 0.373671 | 1.291083 | < R2 > | 0.172591 | 1.913472 | < 1/R > | 3.461798 | 1.041786 | < 1/R**2 > | 16.624421 | 2.374142 |
Total Energy= -518.99459291 a.u.
Kinetic Energy= 518.99189928 a.u.
Potential Energy= -1037.98649218 a.u.
Virial Ratio = -2.00000519