Term rules for simple metal clusters
نویسندگان
چکیده
Hund's term rules are only valid for isolated atoms, but have no generalization for molecules or clusters of several atoms. We present a benchmark calculation of Al2 and Al3, for which we find the high and low-spin ground states (3)Πu and , respectively. We show that the relative stabilities of all the molecular terms of Al2 and Al3 can be described by simple rules pertaining to bonding structures and symmetries, which serve as guiding principles to determine ground state terms of arbitrary multi-atom clusters.
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متن کاملErratum: Term rules for simple metal clusters.
O S S 2 1 2 1 for each operator O, henceforth denotes as O(2S+1Ξ ), are calculated using the GAMESS package.40 We use both Hartree-Fock (HF) method and complete active space self-consistent field (CAS-SCF) method. Our CAC-SCF many-evectron wavefunctions contain configuration interactions among the 3s and 3p valence shell and empty 3d-derived orbitals: CAS(6,26) and CAS(9,18) for Al2 and Al3...
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