Broken symmetry in valence molecular region within Hartree-Fock calculations |
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Authors: | T Ficker |
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Institution: | (1) B lá nad Svitavou 222, 569 05, Czechoslovakia |
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Abstract: | Symmetry restricted and unrestricted Hartree-Fock calculations at theab initio LCAO-MO-SCF level have been carried out on the ground, core and valence hole states of N2 at various N-N distances. A one-particle criterion for symmetry breaking is discussed. Strong broken-symmetry effects in the inner valence molecular region of N2 have been found at larger N-N distances. This breaking of symmetry accompanying the symmetry unrestricted Hartree-Fock calculations of the inner valence hole states at large internuclear separations can be considered to be a common phenomenon with all highly symmetric molecules. The outer valence broken-symmetry effects with N2 have showed some deviations as compared with these effects in the inner valence and core molecular regions. |
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Keywords: | Broken symmetry localized hole states N
2
+ ion |
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